Molecule SMILES: CC(O)(C=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.00538, 1.64209, 1.37032
Dipole moment mu (Debye): 2.0773
Isotropic polarizability alpha (Bohr^3): 51.19
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 979.3857
Zero-point vibrational energy (Hartree): 0.093595
Internal energy at 0 K (Hartree): -605.33609
Internal energy at 298.15 K (Hartree): -605.326812
Enthalpy at 298.15 K (Hartree): -605.325868
Free energy at 298.15 K (Hartree): -605.370508
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1356.8558081011
Atomization energy at 298.15 K (kcal/mol): -1363.476028051
Atomization enthalpy at 298.15 K (kcal/mol): -1371.179956044
Atomization free energy at 298.15 K (kcal/mol): -1261.8634956811