Molecule SMILES: CNC(=[NH2+])C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 4.37713, 1.10446, 0.8869
Dipole moment mu (Debye): 8.796
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1260.5978
Zero-point vibrational energy (Hartree): 0.126431
Internal energy at 0 K (Hartree): -430.274354
Internal energy at 298.15 K (Hartree): -430.265574
Enthalpy at 298.15 K (Hartree): -430.26463
Free energy at 298.15 K (Hartree): -430.308489
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1547.46856945
Atomization energy at 298.15 K (kcal/mol): -1556.1783943701
Atomization enthalpy at 298.15 K (kcal/mol): -1565.068314373
Atomization free energy at 298.15 K (kcal/mol): -1438.405622723