Molecule SMILES: OC(CC=O)C(O)C=O
Rotational constants A, B, C (GHz): 4.40132, 0.74231, 0.72094
Dipole moment mu (Debye): 2.1459
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1539.2056
Zero-point vibrational energy (Hartree): 0.132004
Internal energy at 0 K (Hartree): -496.109745
Internal energy at 298.15 K (Hartree): -496.099933
Enthalpy at 298.15 K (Hartree): -496.098989
Free energy at 298.15 K (Hartree): -496.14566
Heat capacity at 298.15 K (cal/mol K): 34.062
Atomization energy at 0 K (kcal/mol): -1641.1776259651
Atomization energy at 298.15 K (kcal/mol): -1650.1290418501
Atomization enthalpy at 298.15 K (kcal/mol): -1659.6119578581
Atomization free energy at 298.15 K (kcal/mol): -1527.0626042791