Molecule SMILES: CCCC12CC=CC1O2
Rotational constants A, B, C (GHz): 4.31489, 0.93295, 0.8504
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1442.4517
Zero-point vibrational energy (Hartree): 0.182181
Internal energy at 0 K (Hartree): -387.089813
Internal energy at 298.15 K (Hartree): -387.080966
Enthalpy at 298.15 K (Hartree): -387.080022
Free energy at 298.15 K (Hartree): -387.123716
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -2038.0124350381
Atomization energy at 298.15 K (kcal/mol): -2051.1254906111
Atomization enthalpy at 298.15 K (kcal/mol): -2062.980390639
Atomization free energy at 298.15 K (kcal/mol): -1896.6610127161