Molecule SMILES: CC1=CC2(O)CC1C=C2
Rotational constants A, B, C (GHz): 2.92325, 1.55314, 1.3026
Dipole moment mu (Debye): 1.662
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1047.1963
Zero-point vibrational energy (Hartree): 0.159674
Internal energy at 0 K (Hartree): -385.884616
Internal energy at 298.15 K (Hartree): -385.876829
Enthalpy at 298.15 K (Hartree): -385.875884
Free energy at 298.15 K (Hartree): -385.916215
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1909.592090679
Atomization energy at 298.15 K (kcal/mol): -1921.593200304
Atomization enthalpy at 298.15 K (kcal/mol): -1932.261480813
Atomization free energy at 298.15 K (kcal/mol): -1780.1658493931