Molecule SMILES: CC(C)(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.36058, 1.21796, 1.18129
Dipole moment mu (Debye): 1.9988
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1137.7663
Zero-point vibrational energy (Hartree): 0.141408
Internal energy at 0 K (Hartree): -570.603249
Internal energy at 298.15 K (Hartree): -570.593152
Enthalpy at 298.15 K (Hartree): -570.592208
Free energy at 298.15 K (Hartree): -570.638091
Heat capacity at 298.15 K (cal/mol K): 36.603
Atomization energy at 0 K (kcal/mol): -1660.4910979671
Atomization energy at 298.15 K (kcal/mol): -1670.1522265311
Atomization enthalpy at 298.15 K (kcal/mol): -1680.2281385441
Atomization free energy at 298.15 K (kcal/mol): -1539.2789494911