Molecule SMILES: O=CC1CC11CC=CC1
Rotational constants A, B, C (GHz): 3.62932, 1.02494, 0.95013
Dipole moment mu (Debye): 3.3231
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1285.8082
Zero-point vibrational energy (Hartree): 0.159342
Internal energy at 0 K (Hartree): -385.901399
Internal energy at 298.15 K (Hartree): -385.893217
Enthalpy at 298.15 K (Hartree): -385.892273
Free energy at 298.15 K (Hartree): -385.934605
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1920.1235742261
Atomization energy at 298.15 K (kcal/mol): -1931.8768177961
Atomization enthalpy at 298.15 K (kcal/mol): -1942.545725814
Atomization free energy at 298.15 K (kcal/mol): -1791.705739903