Molecule SMILES: OC12CCCC3C1CC23
Rotational constants A, B, C (GHz): 2.65319, 1.89834, 1.32371
Dipole moment mu (Debye): 1.5205
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1016.5669
Zero-point vibrational energy (Hartree): 0.185504
Internal energy at 0 K (Hartree): -387.060163
Internal energy at 298.15 K (Hartree): -387.052877
Enthalpy at 298.15 K (Hartree): -387.051933
Free energy at 298.15 K (Hartree): -387.091245
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -2019.406793188
Atomization energy at 298.15 K (kcal/mol): -2033.4993903101
Atomization enthalpy at 298.15 K (kcal/mol): -2045.354290338
Atomization free energy at 298.15 K (kcal/mol): -1876.285167977