Molecule SMILES: COC1(CC1O)C(C)O
Rotational constants A, B, C (GHz): 2.15949, 1.40519, 1.05566
Dipole moment mu (Debye): 2.0481
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1230.8955
Zero-point vibrational energy (Hartree): 0.178989
Internal energy at 0 K (Hartree): -461.325252
Internal energy at 298.15 K (Hartree): -461.31471
Enthalpy at 298.15 K (Hartree): -461.313766
Free energy at 298.15 K (Hartree): -461.360318
Heat capacity at 298.15 K (cal/mol K): 39.061
Atomization energy at 0 K (kcal/mol): -1912.4008209631
Atomization energy at 298.15 K (kcal/mol): -1924.4489937631
Atomization enthalpy at 298.15 K (kcal/mol): -1936.303893791
Atomization free energy at 298.15 K (kcal/mol): -1771.2671442641