Strained hydrocarbons are garnering attention as promising candidates for energy storage in sustainable aviation fuel (SAF) owing to their distinctive characteristics and potential application . This study delves into the electronic structures of norbornyl derivatives, specifically norbornadiene (NBD), quadricyclane (QC), norbornene (NBN), [2.2.1]propellane (PPL), and norbornane (NBA), through density functional theory (DFT) calculations of 13 C-Nuclear Magnetic Resonance (NMR) chemical shifts and C1s X-ray Photoelectron Spectroscopy (XPS) binding energies. The computed 13 C-NMR chemical shifts unveil intriguing insights into the composition of these strained compounds. Notably, we observed that the primary contribution to the chemical shifts originates from the saturated (C-C) carbons rather than the unsaturated (C=C) carbons. This implies that the energy storage potential in these strained compounds predominantly lies within the saturated σ-bonded carbons, characterized by larger C1s XPS binding energies compared to the unsaturated carbons involved in C=C bonds. Compounds featuring strained single-bonded carbons, such as PPL and QC, may exhibit even higher energy storage capabilities.