Molecule SMILES: COCC(O)C(=O)C=O
Rotational constants A, B, C (GHz): 1.82267, 1.40253, 0.85545
Dipole moment mu (Debye): 3.3562
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1609
Electronic spatial extent r2 (Bohr^2): 1328.108
Zero-point vibrational energy (Hartree): 0.131769
Internal energy at 0 K (Hartree): -496.090933
Internal energy at 298.15 K (Hartree): -496.080789
Enthalpy at 298.15 K (Hartree): -496.079844
Free energy at 298.15 K (Hartree): -496.127388
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1629.3729266571
Atomization energy at 298.15 K (kcal/mol): -1638.116009554
Atomization enthalpy at 298.15 K (kcal/mol): -1647.598298053
Atomization free energy at 298.15 K (kcal/mol): -1515.596759831