Molecule SMILES: COCC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.771, 0.80128, 0.6597
Dipole moment mu (Debye): 4.1687
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1685.8298
Zero-point vibrational energy (Hartree): 0.154822
Internal energy at 0 K (Hartree): -460.164984
Internal energy at 298.15 K (Hartree): -460.154227
Enthalpy at 298.15 K (Hartree): -460.153283
Free energy at 298.15 K (Hartree): -460.202922
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -1812.1738284651
Atomization energy at 298.15 K (kcal/mol): -1822.3099813421
Atomization enthalpy at 298.15 K (kcal/mol): -1832.97888936
Atomization free energy at 298.15 K (kcal/mol): -1686.213319386