Molecule SMILES: COC(=O)C1(CC1)CO
Rotational constants A, B, C (GHz): 2.1893, 1.47548, 0.98978
Dipole moment mu (Debye): 1.3009
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1231.2231
Zero-point vibrational energy (Hartree): 0.158039
Internal energy at 0 K (Hartree): -460.181536
Internal energy at 298.15 K (Hartree): -460.171893
Enthalpy at 298.15 K (Hartree): -460.170949
Free energy at 298.15 K (Hartree): -460.216346
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1822.5603574331
Atomization energy at 298.15 K (kcal/mol): -1833.395555336
Atomization enthalpy at 298.15 K (kcal/mol): -1844.064463354
Atomization free energy at 298.15 K (kcal/mol): -1694.637000202