Molecule SMILES: COC1=NC(C[NH3+])=N[N-]1
Rotational constants A, B, C (GHz): 4.82336, 0.93378, 0.80533
Dipole moment mu (Debye): 3.8429
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1413.1734
Zero-point vibrational energy (Hartree): 0.137757
Internal energy at 0 K (Hartree): -451.332612
Internal energy at 298.15 K (Hartree): -451.323737
Enthalpy at 298.15 K (Hartree): -451.322793
Free energy at 298.15 K (Hartree): -451.366698
Heat capacity at 298.15 K (cal/mol K): 31.611
Atomization energy at 0 K (kcal/mol): -1595.954307353
Atomization energy at 298.15 K (kcal/mol): -1605.493071662
Atomization enthalpy at 298.15 K (kcal/mol): -1614.97598767
Atomization free energy at 298.15 K (kcal/mol): -1480.227215046