Molecule SMILES: FC1=CC(=N)C=C(F)O1
Rotational constants A, B, C (GHz): 1.9693, 1.81433, 0.94432
Dipole moment mu (Debye): 1.7019
Isotropic polarizability alpha (Bohr^3): 61.71
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1086.3634
Zero-point vibrational energy (Hartree): 0.077022
Internal energy at 0 K (Hartree): -521.895169
Internal energy at 298.15 K (Hartree): -521.888328
Enthalpy at 298.15 K (Hartree): -521.887384
Free energy at 298.15 K (Hartree): -521.926761
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1301.8238963101
Atomization energy at 298.15 K (kcal/mol): -1308.1968777141
Atomization enthalpy at 298.15 K (kcal/mol): -1314.714813697
Atomization free energy at 298.15 K (kcal/mol): -1218.5459219021