Molecule SMILES: N=C1ON=C(C=O)C=N1
Rotational constants A, B, C (GHz): 5.30298, 1.0835, 0.89968
Dipole moment mu (Debye): 2.0417
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): -0.1304
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1169.7593
Zero-point vibrational energy (Hartree): 0.076407
Internal energy at 0 K (Hartree): -468.767822
Internal energy at 298.15 K (Hartree): -468.760362
Enthalpy at 298.15 K (Hartree): -468.759418
Free energy at 298.15 K (Hartree): -468.801343
Heat capacity at 298.15 K (cal/mol K): 26.172
Atomization energy at 0 K (kcal/mol): -1254.499677566
Atomization energy at 298.15 K (kcal/mol): -1260.48360339
Atomization enthalpy at 298.15 K (kcal/mol): -1267.001539373
Atomization free energy at 298.15 K (kcal/mol): -1171.897530351