Molecule SMILES: CCNC(=O)NCC=O
Rotational constants A, B, C (GHz): 6.50072, 0.56455, 0.54265
Dipole moment mu (Debye): 4.6013
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 2023.5696
Zero-point vibrational energy (Hartree): 0.156874
Internal energy at 0 K (Hartree): -456.391828
Internal energy at 298.15 K (Hartree): -456.381026
Enthalpy at 298.15 K (Hartree): -456.380082
Free energy at 298.15 K (Hartree): -456.430407
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -1793.645370222
Atomization energy at 298.15 K (kcal/mol): -1803.752657685
Atomization enthalpy at 298.15 K (kcal/mol): -1814.421565703
Atomization free energy at 298.15 K (kcal/mol): -1667.726904246