Molecule SMILES: NC1=[NH+]C(=N)C=C(F)[N-]1
Rotational constants A, B, C (GHz): 2.01684, 1.84605, 0.96443
Dipole moment mu (Debye): 3.4181
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1110.7698
Zero-point vibrational energy (Hartree): 0.103137
Internal energy at 0 K (Hartree): -474.213705
Internal energy at 298.15 K (Hartree): -474.206268
Enthalpy at 298.15 K (Hartree): -474.205324
Free energy at 298.15 K (Hartree): -474.24553
Heat capacity at 298.15 K (cal/mol K): 28.917
Atomization energy at 0 K (kcal/mol): -1425.121884702
Atomization energy at 298.15 K (kcal/mol): -1432.8973487211
Atomization enthalpy at 298.15 K (kcal/mol): -1440.601276714
Atomization free energy at 298.15 K (kcal/mol): -1328.119660955