Molecule SMILES: COC1C(O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.0463, 1.61988, 1.14034
Dipole moment mu (Debye): 1.0893
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1113.8464
Zero-point vibrational energy (Hartree): 0.132517
Internal energy at 0 K (Hartree): -496.067492
Internal energy at 298.15 K (Hartree): -496.057605
Enthalpy at 298.15 K (Hartree): -496.056661
Free energy at 298.15 K (Hartree): -496.102899
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1614.6634881881
Atomization energy at 298.15 K (kcal/mol): -1623.567840898
Atomization enthalpy at 298.15 K (kcal/mol): -1633.050756906
Atomization free energy at 298.15 K (kcal/mol): -1500.22969193