Molecule SMILES: FC1=CC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.09472, 1.39734, 0.96267
Dipole moment mu (Debye): 1.8656
Isotropic polarizability alpha (Bohr^3): 59.03
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1051.3127
Zero-point vibrational energy (Hartree): 0.063902
Internal energy at 0 K (Hartree): -537.902169
Internal energy at 298.15 K (Hartree): -537.895247
Enthalpy at 298.15 K (Hartree): -537.894303
Free energy at 298.15 K (Hartree): -537.933968
Heat capacity at 298.15 K (cal/mol K): 25.654
Atomization energy at 0 K (kcal/mol): -1157.612287966
Atomization energy at 298.15 K (kcal/mol): -1163.0452608881
Atomization enthalpy at 298.15 K (kcal/mol): -1168.9702008661
Atomization free energy at 298.15 K (kcal/mol): -1080.8415818881