Molecule SMILES: CCC(=O)NC(C)C=O
Rotational constants A, B, C (GHz): 3.97787, 0.71237, 0.69199
Dipole moment mu (Debye): 3.17
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1716.6603
Zero-point vibrational energy (Hartree): 0.167698
Internal energy at 0 K (Hartree): -440.337639
Internal energy at 298.15 K (Hartree): -440.32676
Enthalpy at 298.15 K (Hartree): -440.325816
Free energy at 298.15 K (Hartree): -440.375502
Heat capacity at 298.15 K (cal/mol K): 37.229
Atomization energy at 0 K (kcal/mol): -1908.2454563651
Atomization energy at 298.15 K (kcal/mol): -1919.193605888
Atomization enthalpy at 298.15 K (kcal/mol): -1930.455509911
Atomization free energy at 298.15 K (kcal/mol): -1775.500319978