Molecule SMILES: OC12C=CCC3C1CC23
Rotational constants A, B, C (GHz): 2.78514, 1.99416, 1.36093
Dipole moment mu (Debye): 1.4726
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 963.6208
Zero-point vibrational energy (Hartree): 0.161434
Internal energy at 0 K (Hartree): -385.853493
Internal energy at 298.15 K (Hartree): -385.846542
Enthalpy at 298.15 K (Hartree): -385.845598
Free energy at 298.15 K (Hartree): -385.884224
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1890.0621280721
Atomization energy at 298.15 K (kcal/mol): -1902.587835221
Atomization enthalpy at 298.15 K (kcal/mol): -1913.256743239
Atomization free energy at 298.15 K (kcal/mol): -1760.0912089741