Molecule SMILES: C1C(=O)N(C=N1)C=O
Rotational constants A, B, C (GHz): 3.60544, 2.00272, 1.29786
Dipole moment mu (Debye): 1.2221
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 848.6012
Zero-point vibrational energy (Hartree): 0.084724
Internal energy at 0 K (Hartree): -414.72421
Internal energy at 298.15 K (Hartree): -414.717643
Enthalpy at 298.15 K (Hartree): -414.716699
Free energy at 298.15 K (Hartree): -414.75526
Heat capacity at 298.15 K (cal/mol K): 23.271
Atomization energy at 0 K (kcal/mol): -1279.58497735
Atomization energy at 298.15 K (kcal/mol): -1286.129268711
Atomization enthalpy at 298.15 K (kcal/mol): -1292.647832203
Atomization free energy at 298.15 K (kcal/mol): -1198.181999834