Molecule SMILES: CCC(=O)C(NC)C=O
Rotational constants A, B, C (GHz): 1.94128, 1.23254, 0.8571
Dipole moment mu (Debye): 1.8908
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1425.2892
Zero-point vibrational energy (Hartree): 0.167237
Internal energy at 0 K (Hartree): -440.304092
Internal energy at 298.15 K (Hartree): -440.293226
Enthalpy at 298.15 K (Hartree): -440.292282
Free energy at 298.15 K (Hartree): -440.341163
Heat capacity at 298.15 K (cal/mol K): 37.176
Atomization energy at 0 K (kcal/mol): -1887.1944119421
Atomization energy at 298.15 K (kcal/mol): -1898.150719082
Atomization enthalpy at 298.15 K (kcal/mol): -1909.412623105
Atomization free energy at 298.15 K (kcal/mol): -1753.952288427