Molecule SMILES: COC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.25745, 1.30534, 1.08896
Dipole moment mu (Debye): 1.2115
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1187.7205
Zero-point vibrational energy (Hartree): 0.183473
Internal energy at 0 K (Hartree): -387.083174
Internal energy at 298.15 K (Hartree): -387.0747
Enthalpy at 298.15 K (Hartree): -387.073756
Free energy at 298.15 K (Hartree): -387.115925
Heat capacity at 298.15 K (cal/mol K): 33.322
Atomization energy at 0 K (kcal/mol): -2033.846402787
Atomization energy at 298.15 K (kcal/mol): -2047.1935192171
Atomization enthalpy at 298.15 K (kcal/mol): -2059.048419245
Atomization free energy at 298.15 K (kcal/mol): -1891.772090097