Molecule SMILES: CC(=O)CN(C=N)C=O
Rotational constants A, B, C (GHz): 2.28465, 1.15623, 0.92585
Dipole moment mu (Debye): 1.6445
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1290.5086
Zero-point vibrational energy (Hartree): 0.133947
Internal energy at 0 K (Hartree): -455.188954
Internal energy at 298.15 K (Hartree): -455.179312
Enthalpy at 298.15 K (Hartree): -455.178368
Free energy at 298.15 K (Hartree): -455.224692
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1666.6827292701
Atomization energy at 298.15 K (kcal/mol): -1675.740821685
Atomization enthalpy at 298.15 K (kcal/mol): -1685.223737693
Atomization free energy at 298.15 K (kcal/mol): -1552.3524719971