The study of this family of polycyclic alkanes can stimulate the development of SAF and chemical hydrogen storage materials (i.e., carriers) [18]. In recent years, the QC family has emerged as promising hydrocarbons with potential applications in clean energy technologies. These include solar energy storage through norbornadiene-quadricyclane (NBD-QC) binary photoswitches , liquid hydrogen storage through heterogeneous hydrogenation , and as crucial raw materials for synthesizing HED fuels like RJ-5 and QC fuels. Figure shows that QC, NBD, norbornene (NBN), and [2.2.1] propellane (PPL) can be hydrogenated to produce norbornane (NBA) in hydrogen storage. The chemical energy stored in molecules is intricately linked to the arrangement of atoms (i.e., configuration) and the bonds between them. Understanding the electronic structures, electron distribution, and chemical bonding of fuel and chemical storage compounds is essential for harnessing their energy potential. For example, in the NBD, the C=C bonds are monoconjugates, meaning that the two π-systems are separated by one non-conjugating group. Such double bonds with through-space interactions exhibit high reactivity . The strain effects and energy storage potential of these hydrocarbons are critical components for the development of new polymeric materials or fuels with high specific energy parameters [22]. Detailed structural information is indispensable for the creation and design of hydrocarbons tailored to the SAF .