Molecule SMILES: [NH3+]CC1=N[N-]C(=N1)C#N
Rotational constants A, B, C (GHz): 6.63074, 0.88853, 0.79581
Dipole moment mu (Debye): 8.0687
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1351.0622
Zero-point vibrational energy (Hartree): 0.104245
Internal energy at 0 K (Hartree): -429.080026
Internal energy at 298.15 K (Hartree): -429.072177
Enthalpy at 298.15 K (Hartree): -429.071233
Free energy at 298.15 K (Hartree): -429.112901
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1425.868620412
Atomization energy at 298.15 K (kcal/mol): -1433.3855507231
Atomization enthalpy at 298.15 K (kcal/mol): -1441.0894787161
Atomization free energy at 298.15 K (kcal/mol): -1329.3859741171