Molecule SMILES: NC1=[NH+]C(=N)C(F)=N[N-]1
Rotational constants A, B, C (GHz): 3.26064, 1.4347, 0.99751
Dipole moment mu (Debye): 4.4302
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1068.6346
Zero-point vibrational energy (Hartree): 0.090704
Internal energy at 0 K (Hartree): -490.222353
Internal energy at 298.15 K (Hartree): -490.214988
Enthalpy at 298.15 K (Hartree): -490.214044
Free energy at 298.15 K (Hartree): -490.254138
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1281.94441119
Atomization energy at 298.15 K (kcal/mol): -1288.875875604
Atomization enthalpy at 298.15 K (kcal/mol): -1295.986807592
Atomization free energy at 298.15 K (kcal/mol): -1191.29446105