Molecule SMILES: C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 5.47818, 2.98206, 2.92952
Dipole moment mu (Debye): 1.5527
Isotropic polarizability alpha (Bohr^3): 26.44
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 454.0732
Zero-point vibrational energy (Hartree): 0.033264
Internal energy at 0 K (Hartree): -451.528971
Internal energy at 298.15 K (Hartree): -451.523486
Enthalpy at 298.15 K (Hartree): -451.522541
Free energy at 298.15 K (Hartree): -451.558621
Heat capacity at 298.15 K (cal/mol K): 17.598
Atomization energy at 0 K (kcal/mol): -699.286616965
Atomization energy at 298.15 K (kcal/mol): -702.065854326
Atomization enthalpy at 298.15 K (kcal/mol): -705.620065302
Atomization free energy at 298.15 K (kcal/mol): -655.681644064