Molecule SMILES: OCCC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.33818, 0.96889, 0.75075
Dipole moment mu (Debye): 1.6832
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.112
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1475.9376
Zero-point vibrational energy (Hartree): 0.132135
Internal energy at 0 K (Hartree): -496.103691
Internal energy at 298.15 K (Hartree): -496.093477
Enthalpy at 298.15 K (Hartree): -496.092533
Free energy at 298.15 K (Hartree): -496.139941
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1637.3786864791
Atomization energy at 298.15 K (kcal/mol): -1646.077843746
Atomization enthalpy at 298.15 K (kcal/mol): -1655.560759754
Atomization free energy at 298.15 K (kcal/mol): -1523.4738803081