Molecule SMILES: CC(CNC=O)C(C)=O
Rotational constants A, B, C (GHz): 2.78, 0.87978, 0.83634
Dipole moment mu (Debye): 2.8378
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1487.31
Zero-point vibrational energy (Hartree): 0.168214
Internal energy at 0 K (Hartree): -440.337344
Internal energy at 298.15 K (Hartree): -440.326537
Enthalpy at 298.15 K (Hartree): -440.325593
Free energy at 298.15 K (Hartree): -440.374902
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -1908.06034121
Atomization energy at 298.15 K (kcal/mol): -1919.053671381
Atomization enthalpy at 298.15 K (kcal/mol): -1930.315575404
Atomization free energy at 298.15 K (kcal/mol): -1775.123814578