Molecule SMILES: NC1=[NH+]C2=C(C1)C=N[N-]2
Rotational constants A, B, C (GHz): 5.13778, 1.26563, 1.02193
Dipole moment mu (Debye): 12.5218
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.1751
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1297
Electronic spatial extent r2 (Bohr^2): 1088.9226
Zero-point vibrational energy (Hartree): 0.114951
Internal energy at 0 K (Hartree): -412.966331
Internal energy at 298.15 K (Hartree): -412.958835
Enthalpy at 298.15 K (Hartree): -412.95789
Free energy at 298.15 K (Hartree): -412.998271
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1503.128156001
Atomization energy at 298.15 K (kcal/mol): -1511.7557772421
Atomization enthalpy at 298.15 K (kcal/mol): -1520.052073731
Atomization free energy at 298.15 K (kcal/mol): -1399.681414824