Molecule SMILES: CC(=O)C(=N)NC=O
Rotational constants A, B, C (GHz): 4.80769, 1.30588, 1.0334
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1067.1142
Zero-point vibrational energy (Hartree): 0.106233
Internal energy at 0 K (Hartree): -415.915014
Internal energy at 298.15 K (Hartree): -415.906784
Enthalpy at 298.15 K (Hartree): -415.90584
Free energy at 298.15 K (Hartree): -415.948311
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1398.973584672
Atomization energy at 298.15 K (kcal/mol): -1406.251434054
Atomization enthalpy at 298.15 K (kcal/mol): -1413.955989556
Atomization free energy at 298.15 K (kcal/mol): -1305.6096581071