Molecule SMILES: FC1=CNC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.39575, 1.72903, 1.00425
Dipole moment mu (Debye): 6.3056
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1040.618
Zero-point vibrational energy (Hartree): 0.089505
Internal energy at 0 K (Hartree): -502.014824
Internal energy at 298.15 K (Hartree): -502.007532
Enthalpy at 298.15 K (Hartree): -502.006588
Free energy at 298.15 K (Hartree): -502.046592
Heat capacity at 298.15 K (cal/mol K): 27.8
Atomization energy at 0 K (kcal/mol): -1364.63754721
Atomization energy at 298.15 K (kcal/mol): -1371.6160747991
Atomization enthalpy at 298.15 K (kcal/mol): -1378.727006787
Atomization free energy at 298.15 K (kcal/mol): -1274.732450253