Molecule SMILES: COC1C(O)C1O
Rotational constants A, B, C (GHz): 3.87093, 2.34632, 1.98384
Dipole moment mu (Debye): 1.5322
Isotropic polarizability alpha (Bohr^3): 53.1
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 709.4518
Zero-point vibrational energy (Hartree): 0.12384
Internal energy at 0 K (Hartree): -382.743932
Internal energy at 298.15 K (Hartree): -382.736505
Enthalpy at 298.15 K (Hartree): -382.735561
Free energy at 298.15 K (Hartree): -382.775141
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1355.998630807
Atomization energy at 298.15 K (kcal/mol): -1364.66892266
Atomization enthalpy at 298.15 K (kcal/mol): -1372.967101676
Atomization free energy at 298.15 K (kcal/mol): -1257.440812249