Molecule SMILES: NC=[NH+]C1=C([O-])C=CN1
Rotational constants A, B, C (GHz): 3.49719, 1.07642, 0.82545
Dipole moment mu (Debye): 6.5706
Isotropic polarizability alpha (Bohr^3): 96.49
HOMO energy (Hartree): -0.1461
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1159
Electronic spatial extent r2 (Bohr^2): 1328.2792
Zero-point vibrational energy (Hartree): 0.125265
Internal energy at 0 K (Hartree): -434.059526
Internal energy at 298.15 K (Hartree): -434.051007
Enthalpy at 298.15 K (Hartree): -434.050063
Free energy at 298.15 K (Hartree): -434.092979
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1573.537175837
Atomization energy at 298.15 K (kcal/mol): -1582.4114081151
Atomization enthalpy at 298.15 K (kcal/mol): -1591.301328118
Atomization free energy at 298.15 K (kcal/mol): -1464.406458138