Molecule SMILES: FC(F)(F)C1OCC=C1
Rotational constants A, B, C (GHz): 3.13824, 1.32675, 1.17471
Dipole moment mu (Debye): 2.7976
Isotropic polarizability alpha (Bohr^3): 55.56
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1022.918
Zero-point vibrational energy (Hartree): 0.097599
Internal energy at 0 K (Hartree): -568.194934
Internal energy at 298.15 K (Hartree): -568.187267
Enthalpy at 298.15 K (Hartree): -568.186323
Free energy at 298.15 K (Hartree): -568.228057
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1404.95500046
Atomization energy at 298.15 K (kcal/mol): -1412.5867649181
Atomization enthalpy at 298.15 K (kcal/mol): -1420.2906929111
Atomization free energy at 298.15 K (kcal/mol): -1309.4060875571