Molecule SMILES: FC(F)(F)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.03542, 1.81761, 1.26015
Dipole moment mu (Debye): 3.203
Isotropic polarizability alpha (Bohr^3): 51.87
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 967.9915
Zero-point vibrational energy (Hartree): 0.084471
Internal energy at 0 K (Hartree): -584.230113
Internal energy at 298.15 K (Hartree): -584.221957
Enthalpy at 298.15 K (Hartree): -584.221013
Free energy at 298.15 K (Hartree): -584.263451
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1278.425968227
Atomization energy at 298.15 K (kcal/mol): -1284.861700531
Atomization enthalpy at 298.15 K (kcal/mol): -1291.972632519
Atomization free energy at 298.15 K (kcal/mol): -1189.3893437261