Molecule SMILES: CNC(=O)NCCC=O
Rotational constants A, B, C (GHz): 5.57054, 0.59993, 0.57768
Dipole moment mu (Debye): 4.5591
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1906.8013
Zero-point vibrational energy (Hartree): 0.15744
Internal energy at 0 K (Hartree): -456.38959
Internal energy at 298.15 K (Hartree): -456.378808
Enthalpy at 298.15 K (Hartree): -456.377864
Free energy at 298.15 K (Hartree): -456.427399
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1792.24100508
Atomization energy at 298.15 K (kcal/mol): -1802.360842723
Atomization enthalpy at 298.15 K (kcal/mol): -1813.029750741
Atomization free energy at 298.15 K (kcal/mol): -1665.839357174