Molecule SMILES: NC(=[NH2+])C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 5.07996, 1.73507, 1.29395
Dipole moment mu (Debye): 8.2732
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 865.8633
Zero-point vibrational energy (Hartree): 0.098227
Internal energy at 0 K (Hartree): -390.989717
Internal energy at 298.15 K (Hartree): -390.982503
Enthalpy at 298.15 K (Hartree): -390.981559
Free energy at 298.15 K (Hartree): -391.021238
Heat capacity at 298.15 K (cal/mol K): 26.036
Atomization energy at 0 K (kcal/mol): -1273.046961079
Atomization energy at 298.15 K (kcal/mol): -1280.073179352
Atomization enthalpy at 298.15 K (kcal/mol): -1287.184738849
Atomization free energy at 298.15 K (kcal/mol): -1184.841786003