Molecule SMILES: FC1=CC(=N)C(F)=NO1
Rotational constants A, B, C (GHz): 3.29185, 1.36891, 0.96685
Dipole moment mu (Debye): 0.574
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1045.7098
Zero-point vibrational energy (Hartree): 0.064567
Internal energy at 0 K (Hartree): -537.900762
Internal energy at 298.15 K (Hartree): -537.893987
Enthalpy at 298.15 K (Hartree): -537.893043
Free energy at 298.15 K (Hartree): -537.932321
Heat capacity at 298.15 K (cal/mol K): 25.258
Atomization energy at 0 K (kcal/mol): -1156.729382803
Atomization energy at 298.15 K (kcal/mol): -1162.2545995481
Atomization enthalpy at 298.15 K (kcal/mol): -1168.1795395261
Atomization free energy at 298.15 K (kcal/mol): -1079.808074565