Molecule SMILES: NC1=[NH+]C(=N)C([O-])=CN1
Rotational constants A, B, C (GHz): 3.22479, 1.39851, 0.98065
Dipole moment mu (Debye): 8.4459
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1126.308
Zero-point vibrational energy (Hartree): 0.115171
Internal energy at 0 K (Hartree): -450.144451
Internal energy at 298.15 K (Hartree): -450.136465
Enthalpy at 298.15 K (Hartree): -450.13552
Free energy at 298.15 K (Hartree): -450.176945
Heat capacity at 298.15 K (cal/mol K): 30.381
Atomization energy at 0 K (kcal/mol): -1478.224206318
Atomization energy at 298.15 K (kcal/mol): -1486.54372064
Atomization enthalpy at 298.15 K (kcal/mol): -1494.840017129
Atomization free energy at 298.15 K (kcal/mol): -1374.869081455