Molecule SMILES: CC(O)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.57501, 1.24399, 1.03441
Dipole moment mu (Debye): 1.2649
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1126.8002
Zero-point vibrational energy (Hartree): 0.094469
Internal energy at 0 K (Hartree): -605.336844
Internal energy at 298.15 K (Hartree): -605.32763
Enthalpy at 298.15 K (Hartree): -605.326685
Free energy at 298.15 K (Hartree): -605.371928
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1357.3289498871
Atomization energy at 298.15 K (kcal/mol): -1363.989330413
Atomization enthalpy at 298.15 K (kcal/mol): -1371.692630897
Atomization free energy at 298.15 K (kcal/mol): -1262.7545584611