Molecule SMILES: OC(CC(O)C=O)C=O
Rotational constants A, B, C (GHz): 2.94936, 0.86713, 0.71155
Dipole moment mu (Debye): 1.661
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1510.0434
Zero-point vibrational energy (Hartree): 0.131769
Internal energy at 0 K (Hartree): -496.103016
Internal energy at 298.15 K (Hartree): -496.093204
Enthalpy at 298.15 K (Hartree): -496.09226
Free energy at 298.15 K (Hartree): -496.139139
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1636.9551179041
Atomization energy at 298.15 K (kcal/mol): -1645.906533789
Atomization enthalpy at 298.15 K (kcal/mol): -1655.389449797
Atomization free energy at 298.15 K (kcal/mol): -1522.97061809