Molecule SMILES: COCC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.51876, 0.9062, 0.82231
Dipole moment mu (Debye): 3.7391
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1503.1671
Zero-point vibrational energy (Hartree): 0.154667
Internal energy at 0 K (Hartree): -460.173093
Internal energy at 298.15 K (Hartree): -460.162205
Enthalpy at 298.15 K (Hartree): -460.161261
Free energy at 298.15 K (Hartree): -460.211097
Heat capacity at 298.15 K (cal/mol K): 36.153
Atomization energy at 0 K (kcal/mol): -1817.2622989461
Atomization energy at 298.15 K (kcal/mol): -1827.316248144
Atomization enthalpy at 298.15 K (kcal/mol): -1837.985156162
Atomization free energy at 298.15 K (kcal/mol): -1691.343205461