Molecule SMILES: NC=[NH+]C1=C(O)N=N[N-]1
Rotational constants A, B, C (GHz): 3.58967, 1.06899, 0.82379
Dipole moment mu (Debye): 11.8056
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1285
Electronic spatial extent r2 (Bohr^2): 1292.638
Zero-point vibrational energy (Hartree): 0.101898
Internal energy at 0 K (Hartree): -466.146313
Internal energy at 298.15 K (Hartree): -466.137827
Enthalpy at 298.15 K (Hartree): -466.136883
Free energy at 298.15 K (Hartree): -466.179756
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1330.788456732
Atomization energy at 298.15 K (kcal/mol): -1337.905036301
Atomization enthalpy at 298.15 K (kcal/mol): -1345.608964294
Atomization free energy at 298.15 K (kcal/mol): -1234.406211877