Molecule SMILES: COCC(O)C(C)C=O
Rotational constants A, B, C (GHz): 3.81053, 0.75747, 0.65973
Dipole moment mu (Debye): 4.2348
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1704.7879
Zero-point vibrational energy (Hartree): 0.17886
Internal energy at 0 K (Hartree): -461.360085
Internal energy at 298.15 K (Hartree): -461.349107
Enthalpy at 298.15 K (Hartree): -461.348163
Free energy at 298.15 K (Hartree): -461.397028
Heat capacity at 298.15 K (cal/mol K): 38.135
Atomization energy at 0 K (kcal/mol): -1934.2588419601
Atomization energy at 298.15 K (kcal/mol): -1946.033420836
Atomization enthalpy at 298.15 K (kcal/mol): -1957.8883208641
Atomization free energy at 298.15 K (kcal/mol): -1794.302999654