Molecule SMILES: NC=[NH+]C1=C([O-])C=NN1
Rotational constants A, B, C (GHz): 3.54422, 1.07523, 0.82677
Dipole moment mu (Debye): 8.1905
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.1571
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1085
Electronic spatial extent r2 (Bohr^2): 1306.2667
Zero-point vibrational energy (Hartree): 0.113725
Internal energy at 0 K (Hartree): -450.095625
Internal energy at 298.15 K (Hartree): -450.08727
Enthalpy at 298.15 K (Hartree): -450.086326
Free energy at 298.15 K (Hartree): -450.128935
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1447.585451884
Atomization energy at 298.15 K (kcal/mol): -1455.673415385
Atomization enthalpy at 298.15 K (kcal/mol): -1463.970339383
Atomization free energy at 298.15 K (kcal/mol): -1344.742374365