Molecule SMILES: FC(F)(F)C1CN1C=O
Rotational constants A, B, C (GHz): 3.03566, 1.20299, 1.08621
Dipole moment mu (Debye): 2.8786
Isotropic polarizability alpha (Bohr^3): 52.84
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1070.377
Zero-point vibrational energy (Hartree): 0.084828
Internal energy at 0 K (Hartree): -584.240896
Internal energy at 298.15 K (Hartree): -584.232822
Enthalpy at 298.15 K (Hartree): -584.231878
Free energy at 298.15 K (Hartree): -584.274579
Heat capacity at 298.15 K (cal/mol K): 28.299
Atomization energy at 0 K (kcal/mol): -1285.1923977741
Atomization energy at 298.15 K (kcal/mol): -1291.6795858161
Atomization enthalpy at 298.15 K (kcal/mol): -1298.7905178041
Atomization free energy at 298.15 K (kcal/mol): -1196.3722638781