Molecule SMILES: CC(O)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.57301, 1.27352, 1.16383
Dipole moment mu (Debye): 2.9133
Isotropic polarizability alpha (Bohr^3): 50.45
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 1037.7926
Zero-point vibrational energy (Hartree): 0.113536
Internal energy at 0 K (Hartree): -531.315969
Internal energy at 298.15 K (Hartree): -531.307397
Enthalpy at 298.15 K (Hartree): -531.306453
Free energy at 298.15 K (Hartree): -531.349591
Heat capacity at 298.15 K (cal/mol K): 30.515
Atomization energy at 0 K (kcal/mol): -1384.4109833091
Atomization energy at 298.15 K (kcal/mol): -1392.3627773571
Atomization enthalpy at 298.15 K (kcal/mol): -1400.6603288641
Atomization free energy at 298.15 K (kcal/mol): -1284.9313540301