Molecule SMILES: FC1=NNC(=N)C=N1
Rotational constants A, B, C (GHz): 5.92339, 1.6261, 1.27585
Dipole moment mu (Debye): 1.2995
Isotropic polarizability alpha (Bohr^3): 57.62
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0913
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 836.0531
Zero-point vibrational energy (Hartree): 0.073679
Internal energy at 0 K (Hartree): -434.862871
Internal energy at 298.15 K (Hartree): -434.856829
Enthalpy at 298.15 K (Hartree): -434.855885
Free energy at 298.15 K (Hartree): -434.893296
Heat capacity at 298.15 K (cal/mol K): 22.534
Atomization energy at 0 K (kcal/mol): -1109.161063058
Atomization energy at 298.15 K (kcal/mol): -1115.145616391
Atomization enthalpy at 298.15 K (kcal/mol): -1121.071183878
Atomization free energy at 298.15 K (kcal/mol): -1033.7784068881