Strained hydrocarbons have emerged as promising candidates for energy storage in sustainable aviation fuel (SAF) due to their unique properties and potential applications. In this study, we investigated the electronic structures of norbornyl derivatives, namely norbornadiene (NBD), quadricyclane (QC), norbornene (NBN), [2.2.1]propellane (PPL), and norbornane (NBA), using density functional theory (DFT) calculations of 13 C-NMR chemical shifts and C1s X-ray photoelectron spectroscopy (XPS) binding energies. The calculated 13 C-NMR chemical shifts revealed interesting insights into the composition of these strained compounds. We observed that the predominant contribution to the chemical shifts stems from the saturated (C-C) carbons rather than the unsaturated (C=C) carbons. This suggests that the energy storage potential in these strain compounds primarily resides in the saturated σ-bonded carbons, which exhibit larger C1s XPS binding energies compared to the unsaturated carbons involved in C=C bonds. Compounds with strained single-bonded carbons, such as PPL and QC, may possess even higher energy storage capabilities.