Molecule SMILES: FC1=C(F)C(=N)NC=C1
Rotational constants A, B, C (GHz): 2.32981, 1.83459, 1.02638
Dipole moment mu (Debye): 5.4
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 1032.3084
Zero-point vibrational energy (Hartree): 0.089269
Internal energy at 0 K (Hartree): -502.021589
Internal energy at 298.15 K (Hartree): -502.014405
Enthalpy at 298.15 K (Hartree): -502.013461
Free energy at 298.15 K (Hartree): -502.053254
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1368.882645595
Atomization energy at 298.15 K (kcal/mol): -1375.9289441561
Atomization enthalpy at 298.15 K (kcal/mol): -1383.039876144
Atomization free energy at 298.15 K (kcal/mol): -1278.912915211