Molecule SMILES: FC(F)(F)C1COCO1
Rotational constants A, B, C (GHz): 3.14272, 1.26603, 1.13315
Dipole moment mu (Debye): 1.1181
Isotropic polarizability alpha (Bohr^3): 49.96
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 1038.9585
Zero-point vibrational energy (Hartree): 0.098256
Internal energy at 0 K (Hartree): -605.325368
Internal energy at 298.15 K (Hartree): -605.317656
Enthalpy at 298.15 K (Hartree): -605.316711
Free energy at 298.15 K (Hartree): -605.358645
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1350.1276566031
Atomization energy at 298.15 K (kcal/mol): -1357.7305556471
Atomization enthalpy at 298.15 K (kcal/mol): -1365.4338561311
Atomization free energy at 298.15 K (kcal/mol): -1254.4193564141