Molecule SMILES: C(CO)C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.19999, 0.85416, 0.77267
Dipole moment mu (Debye): 2.1764
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1409.4624
Zero-point vibrational energy (Hartree): 0.094592
Internal energy at 0 K (Hartree): -605.33148
Internal energy at 298.15 K (Hartree): -605.321994
Enthalpy at 298.15 K (Hartree): -605.32105
Free energy at 298.15 K (Hartree): -605.368185
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1353.9629916111
Atomization energy at 298.15 K (kcal/mol): -1360.4526896891
Atomization enthalpy at 298.15 K (kcal/mol): -1368.1566176821
Atomization free energy at 298.15 K (kcal/mol): -1260.4057922741