Molecule SMILES: NC=[NH+]C1=C([O-])ON=N1
Rotational constants A, B, C (GHz): 3.70219, 1.0668, 0.82839
Dipole moment mu (Debye): 11.2244
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.125
Electronic spatial extent r2 (Bohr^2): 1271.7442
Zero-point vibrational energy (Hartree): 0.089307
Internal energy at 0 K (Hartree): -486.031
Internal energy at 298.15 K (Hartree): -486.022901
Enthalpy at 298.15 K (Hartree): -486.021956
Free energy at 298.15 K (Hartree): -486.064097
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1270.69944991
Atomization energy at 298.15 K (kcal/mol): -1277.170322718
Atomization enthalpy at 298.15 K (kcal/mol): -1284.280627197
Atomization free energy at 298.15 K (kcal/mol): -1180.837651074