Molecule SMILES: CNC(=[NH2+])C1=CN=N[N-]1
Rotational constants A, B, C (GHz): 4.30932, 1.07614, 0.8659
Dipole moment mu (Debye): 11.0498
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1281.0586
Zero-point vibrational energy (Hartree): 0.125391
Internal energy at 0 K (Hartree): -430.244714
Internal energy at 298.15 K (Hartree): -430.235725
Enthalpy at 298.15 K (Hartree): -430.234781
Free energy at 298.15 K (Hartree): -430.279118
Heat capacity at 298.15 K (cal/mol K): 31.276
Atomization energy at 0 K (kcal/mol): -1528.86920269
Atomization energy at 298.15 K (kcal/mol): -1537.4478782291
Atomization enthalpy at 298.15 K (kcal/mol): -1546.337798232
Atomization free energy at 298.15 K (kcal/mol): -1419.975055884