Molecule SMILES: O=CC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 4.65837, 0.95298, 0.90972
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1287.8696
Zero-point vibrational energy (Hartree): 0.134295
Internal energy at 0 K (Hartree): -458.920443
Internal energy at 298.15 K (Hartree): -458.912012
Enthalpy at 298.15 K (Hartree): -458.911068
Free energy at 298.15 K (Hartree): -458.954898
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1659.0647700101
Atomization energy at 298.15 K (kcal/mol): -1668.883403333
Atomization enthalpy at 298.15 K (kcal/mol): -1678.366319341
Atomization free energy at 298.15 K (kcal/mol): -1544.289608856