Molecule SMILES: FC(F)(F)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.01706, 1.33289, 1.32606
Dipole moment mu (Debye): 2.9179
Isotropic polarizability alpha (Bohr^3): 54.46
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.325
Electronic spatial extent r2 (Bohr^2): 979.6806
Zero-point vibrational energy (Hartree): 0.097007
Internal energy at 0 K (Hartree): -568.120229
Internal energy at 298.15 K (Hartree): -568.112866
Enthalpy at 298.15 K (Hartree): -568.111922
Free energy at 298.15 K (Hartree): -568.152935
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1358.076940615
Atomization energy at 298.15 K (kcal/mol): -1365.8994678091
Atomization enthalpy at 298.15 K (kcal/mol): -1373.6033958021
Atomization free energy at 298.15 K (kcal/mol): -1262.266356459