Molecule SMILES: FC1=C(F)C(=N)C=CN1
Rotational constants A, B, C (GHz): 2.3266, 1.83516, 1.02593
Dipole moment mu (Debye): 6.06
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1033.2925
Zero-point vibrational energy (Hartree): 0.089048
Internal energy at 0 K (Hartree): -502.012889
Internal energy at 298.15 K (Hartree): -502.005418
Enthalpy at 298.15 K (Hartree): -502.004474
Free energy at 298.15 K (Hartree): -502.04486
Heat capacity at 298.15 K (cal/mol K): 28.005
Atomization energy at 0 K (kcal/mol): -1363.423317295
Atomization energy at 298.15 K (kcal/mol): -1370.2895207731
Atomization enthalpy at 298.15 K (kcal/mol): -1377.4004527611
Atomization free energy at 298.15 K (kcal/mol): -1273.6456046651