Molecule SMILES: N=C1ON=NC=C1C=O
Rotational constants A, B, C (GHz): 2.82439, 1.5502, 1.00086
Dipole moment mu (Debye): 0.3242
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.1344
HOMO-LUMO gap (Hartree): 0.1408
Electronic spatial extent r2 (Bohr^2): 1056.5565
Zero-point vibrational energy (Hartree): 0.076021
Internal energy at 0 K (Hartree): -468.761525
Internal energy at 298.15 K (Hartree): -468.753918
Enthalpy at 298.15 K (Hartree): -468.752974
Free energy at 298.15 K (Hartree): -468.794384
Heat capacity at 298.15 K (cal/mol K): 26.755
Atomization energy at 0 K (kcal/mol): -1250.548253393
Atomization energy at 298.15 K (kcal/mol): -1256.439935394
Atomization enthalpy at 298.15 K (kcal/mol): -1262.957871377
Atomization free energy at 298.15 K (kcal/mol): -1167.53069522