Molecule SMILES: FC(F)(F)C1CO1
Rotational constants A, B, C (GHz): 4.59982, 2.17231, 2.05877
Dipole moment mu (Debye): 2.2145
Isotropic polarizability alpha (Bohr^3): 36.25
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3642
Electronic spatial extent r2 (Bohr^2): 624.4932
Zero-point vibrational energy (Hartree): 0.062871
Internal energy at 0 K (Hartree): -490.793044
Internal energy at 298.15 K (Hartree): -490.786942
Enthalpy at 298.15 K (Hartree): -490.785997
Free energy at 298.15 K (Hartree): -490.823619
Heat capacity at 298.15 K (cal/mol K): 21.176
Atomization energy at 0 K (kcal/mol): -960.80413026
Atomization energy at 298.15 K (kcal/mol): -965.862480309
Atomization enthalpy at 298.15 K (kcal/mol): -971.195051791
Atomization free energy at 298.15 K (kcal/mol): -895.281523007