Molecule SMILES: OC(C=O)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.75053, 1.14665, 0.93809
Dipole moment mu (Debye): 3.8282
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1241.5953
Zero-point vibrational energy (Hartree): 0.133216
Internal energy at 0 K (Hartree): -496.069766
Internal energy at 298.15 K (Hartree): -496.06044
Enthalpy at 298.15 K (Hartree): -496.059496
Free energy at 298.15 K (Hartree): -496.104282
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1616.0904436541
Atomization energy at 298.15 K (kcal/mol): -1625.3468289131
Atomization enthalpy at 298.15 K (kcal/mol): -1634.829744921
Atomization free energy at 298.15 K (kcal/mol): -1501.0975368771