Molecule SMILES: CC(=O)C(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.38868, 1.39821, 1.09644
Dipole moment mu (Debye): 2.6928
Isotropic polarizability alpha (Bohr^3): 51.27
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1073.7342
Zero-point vibrational energy (Hartree): 0.094548
Internal energy at 0 K (Hartree): -605.349594
Internal energy at 298.15 K (Hartree): -605.340535
Enthalpy at 298.15 K (Hartree): -605.339591
Free energy at 298.15 K (Hartree): -605.384286
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1365.3296896371
Atomization energy at 298.15 K (kcal/mol): -1372.087334058
Atomization enthalpy at 298.15 K (kcal/mol): -1379.791262051
Atomization free energy at 298.15 K (kcal/mol): -1270.5093146831