Molecule SMILES: CNC(=O)N(C)CC=O
Rotational constants A, B, C (GHz): 3.81261, 0.82289, 0.72156
Dipole moment mu (Debye): 4.574
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1568.9264
Zero-point vibrational energy (Hartree): 0.156263
Internal energy at 0 K (Hartree): -456.381213
Internal energy at 298.15 K (Hartree): -456.370066
Enthalpy at 298.15 K (Hartree): -456.369122
Free energy at 298.15 K (Hartree): -456.420445
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -1786.984362187
Atomization energy at 298.15 K (kcal/mol): -1796.875159045
Atomization enthalpy at 298.15 K (kcal/mol): -1807.544067063
Atomization free energy at 298.15 K (kcal/mol): -1661.475659588