Molecule SMILES: CC(=O)NC(=N)C=O
Rotational constants A, B, C (GHz): 4.2752, 1.33009, 1.03586
Dipole moment mu (Debye): 3.918
Isotropic polarizability alpha (Bohr^3): 62.59
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1076.6138
Zero-point vibrational energy (Hartree): 0.105545
Internal energy at 0 K (Hartree): -415.904301
Internal energy at 298.15 K (Hartree): -415.895703
Enthalpy at 298.15 K (Hartree): -415.894758
Free energy at 298.15 K (Hartree): -415.939102
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1392.251080755
Atomization energy at 298.15 K (kcal/mol): -1399.298006825
Atomization enthalpy at 298.15 K (kcal/mol): -1407.001934818
Atomization free energy at 298.15 K (kcal/mol): -1299.830927726