Molecule SMILES: OCC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.35313, 1.30018, 0.95668
Dipole moment mu (Debye): 2.8347
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1229.814
Zero-point vibrational energy (Hartree): 0.133052
Internal energy at 0 K (Hartree): -496.079182
Internal energy at 298.15 K (Hartree): -496.069794
Enthalpy at 298.15 K (Hartree): -496.06885
Free energy at 298.15 K (Hartree): -496.1138
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1621.9990683981
Atomization energy at 298.15 K (kcal/mol): -1631.216548099
Atomization enthalpy at 298.15 K (kcal/mol): -1640.699464107
Atomization free energy at 298.15 K (kcal/mol): -1507.0701675391