Molecule SMILES: COCC(C)C(O)C=O
Rotational constants A, B, C (GHz): 3.5077, 0.77436, 0.6717
Dipole moment mu (Debye): 1.9781
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1685.4147
Zero-point vibrational energy (Hartree): 0.178889
Internal energy at 0 K (Hartree): -461.35974
Internal energy at 298.15 K (Hartree): -461.348909
Enthalpy at 298.15 K (Hartree): -461.347965
Free energy at 298.15 K (Hartree): -461.396458
Heat capacity at 298.15 K (cal/mol K): 37.884
Atomization energy at 0 K (kcal/mol): -1934.0423513551
Atomization energy at 298.15 K (kcal/mol): -1945.909174054
Atomization enthalpy at 298.15 K (kcal/mol): -1957.764074082
Atomization free energy at 298.15 K (kcal/mol): -1793.945319524