Molecule SMILES: CC(C(C)=O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.28565, 1.3416, 1.11949
Dipole moment mu (Debye): 2.625
Isotropic polarizability alpha (Bohr^3): 58.03
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1122.3178
Zero-point vibrational energy (Hartree): 0.117797
Internal energy at 0 K (Hartree): -569.424434
Internal energy at 298.15 K (Hartree): -569.414778
Enthalpy at 298.15 K (Hartree): -569.413834
Free energy at 298.15 K (Hartree): -569.460055
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1548.6256960461
Atomization energy at 298.15 K (kcal/mol): -1556.786450591
Atomization enthalpy at 298.15 K (kcal/mol): -1565.676370594
Atomization free energy at 298.15 K (kcal/mol): -1441.2733388531