Molecule SMILES: NC1=CC([O-])=CNC1=[NH2+]
Rotational constants A, B, C (GHz): 3.08566, 1.36607, 0.9523
Dipole moment mu (Debye): 7.8115
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.1774
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 1167.2683
Zero-point vibrational energy (Hartree): 0.126601
Internal energy at 0 K (Hartree): -434.095372
Internal energy at 298.15 K (Hartree): -434.087211
Enthalpy at 298.15 K (Hartree): -434.086267
Free energy at 298.15 K (Hartree): -434.127688
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1596.030863451
Atomization energy at 298.15 K (kcal/mol): -1605.129743951
Atomization enthalpy at 298.15 K (kcal/mol): -1614.019663954
Atomization free energy at 298.15 K (kcal/mol): -1486.186668019