Molecule SMILES: CCNC(=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.42174, 1.04995, 0.78782
Dipole moment mu (Debye): 1.4394
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1503.3382
Zero-point vibrational energy (Hartree): 0.168216
Internal energy at 0 K (Hartree): -440.338566
Internal energy at 298.15 K (Hartree): -440.327847
Enthalpy at 298.15 K (Hartree): -440.326902
Free energy at 298.15 K (Hartree): -440.37595
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -1908.8271572081
Atomization energy at 298.15 K (kcal/mol): -1919.875708171
Atomization enthalpy at 298.15 K (kcal/mol): -1931.136984685
Atomization free energy at 298.15 K (kcal/mol): -1775.78144401