Molecule SMILES: CC(CC(F)(F)F)C=O
Rotational constants A, B, C (GHz): 2.52204, 1.07298, 0.90107
Dipole moment mu (Debye): 3.5277
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1279.896
Zero-point vibrational energy (Hartree): 0.118278
Internal energy at 0 K (Hartree): -569.413637
Internal energy at 298.15 K (Hartree): -569.404257
Enthalpy at 298.15 K (Hartree): -569.403313
Free energy at 298.15 K (Hartree): -569.448993
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1541.8504813731
Atomization energy at 298.15 K (kcal/mol): -1550.184428402
Atomization enthalpy at 298.15 K (kcal/mol): -1559.0743484051
Atomization free energy at 298.15 K (kcal/mol): -1434.331834295