Molecule SMILES: COC1(C=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.35165, 1.36086, 1.18931
Dipole moment mu (Debye): 1.4568
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1111.2152
Zero-point vibrational energy (Hartree): 0.132605
Internal energy at 0 K (Hartree): -496.064437
Internal energy at 298.15 K (Hartree): -496.054964
Enthalpy at 298.15 K (Hartree): -496.054019
Free energy at 298.15 K (Hartree): -496.098432
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1612.7464481931
Atomization energy at 298.15 K (kcal/mol): -1621.910589629
Atomization enthalpy at 298.15 K (kcal/mol): -1631.392878128
Atomization free energy at 298.15 K (kcal/mol): -1497.426609227