Molecule SMILES: NC1=[NH+]C(=N)C(F)=C[N-]1
Rotational constants A, B, C (GHz): 3.22436, 1.39372, 0.97402
Dipole moment mu (Debye): 3.4529
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1102.2651
Zero-point vibrational energy (Hartree): 0.103214
Internal energy at 0 K (Hartree): -474.19946
Internal energy at 298.15 K (Hartree): -474.192001
Enthalpy at 298.15 K (Hartree): -474.191056
Free energy at 298.15 K (Hartree): -474.231256
Heat capacity at 298.15 K (cal/mol K): 28.876
Atomization energy at 0 K (kcal/mol): -1416.183018997
Atomization energy at 298.15 K (kcal/mol): -1423.944677818
Atomization enthalpy at 298.15 K (kcal/mol): -1431.647978302
Atomization free energy at 298.15 K (kcal/mol): -1319.162597489