Molecule SMILES: COCC(=O)CC=O
Rotational constants A, B, C (GHz): 4.29176, 0.97862, 0.82168
Dipole moment mu (Debye): 4.4932
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1346.2314
Zero-point vibrational energy (Hartree): 0.12591
Internal energy at 0 K (Hartree): -420.884191
Internal energy at 298.15 K (Hartree): -420.874684
Enthalpy at 298.15 K (Hartree): -420.87374
Free energy at 298.15 K (Hartree): -420.920672
Heat capacity at 298.15 K (cal/mol K): 30.814
Atomization energy at 0 K (kcal/mol): -1540.1643646901
Atomization energy at 298.15 K (kcal/mol): -1548.4186180761
Atomization enthalpy at 298.15 K (kcal/mol): -1557.309165588
Atomization free energy at 298.15 K (kcal/mol): -1435.787655175