Molecule SMILES: NC(N)=[NH+]C1=NC=N[N-]1
Rotational constants A, B, C (GHz): 5.14715, 1.0837, 0.89584
Dipole moment mu (Debye): 10.4541
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1214.5793
Zero-point vibrational energy (Hartree): 0.114125
Internal energy at 0 K (Hartree): -446.328309
Internal energy at 298.15 K (Hartree): -446.320323
Enthalpy at 298.15 K (Hartree): -446.319379
Free energy at 298.15 K (Hartree): -446.360967
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1432.721646201
Atomization energy at 298.15 K (kcal/mol): -1441.040533014
Atomization enthalpy at 298.15 K (kcal/mol): -1449.337457012
Atomization free energy at 298.15 K (kcal/mol): -1329.109242648