Molecule SMILES: FC1=CC(F)=CC(=N)O1
Rotational constants A, B, C (GHz): 2.03918, 1.73082, 0.93619
Dipole moment mu (Debye): 2.1047
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1090.2125
Zero-point vibrational energy (Hartree): 0.076199
Internal energy at 0 K (Hartree): -521.904854
Internal energy at 298.15 K (Hartree): -521.897883
Enthalpy at 298.15 K (Hartree): -521.896939
Free energy at 298.15 K (Hartree): -521.936576
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1307.9013209751
Atomization energy at 298.15 K (kcal/mol): -1314.1927262091
Atomization enthalpy at 298.15 K (kcal/mol): -1320.710662192
Atomization free energy at 298.15 K (kcal/mol): -1224.704922737