Molecule SMILES: COC1CC(=O)C1O
Rotational constants A, B, C (GHz): 3.10068, 1.67193, 1.3173
Dipole moment mu (Debye): 4.1528
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 961.3135
Zero-point vibrational energy (Hartree): 0.128279
Internal energy at 0 K (Hartree): -420.862533
Internal energy at 298.15 K (Hartree): -420.854234
Enthalpy at 298.15 K (Hartree): -420.853289
Free energy at 298.15 K (Hartree): -420.895511
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1526.573774768
Atomization energy at 298.15 K (kcal/mol): -1535.5860590261
Atomization enthalpy at 298.15 K (kcal/mol): -1544.4759790291
Atomization free energy at 298.15 K (kcal/mol): -1419.998901226