Molecule SMILES: COC(=O)C(C)(O)CO
Rotational constants A, B, C (GHz): 3.18251, 1.03252, 0.94073
Dipole moment mu (Debye): 0.9055
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1323.286
Zero-point vibrational energy (Hartree): 0.155475
Internal energy at 0 K (Hartree): -497.323547
Internal energy at 298.15 K (Hartree): -497.312735
Enthalpy at 298.15 K (Hartree): -497.311791
Free energy at 298.15 K (Hartree): -497.359813
Heat capacity at 298.15 K (cal/mol K): 37.918
Atomization energy at 0 K (kcal/mol): -1774.9976852691
Atomization energy at 298.15 K (kcal/mol): -1785.0986976421
Atomization enthalpy at 298.15 K (kcal/mol): -1795.76760566
Atomization free energy at 298.15 K (kcal/mol): -1647.73195747