Molecule SMILES: CC(C)C(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.45462, 1.14981, 1.0798
Dipole moment mu (Debye): 1.718
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1207.689
Zero-point vibrational energy (Hartree): 0.141979
Internal energy at 0 K (Hartree): -570.603401
Internal energy at 298.15 K (Hartree): -570.593533
Enthalpy at 298.15 K (Hartree): -570.592588
Free energy at 298.15 K (Hartree): -570.638365
Heat capacity at 298.15 K (cal/mol K): 35.879
Atomization energy at 0 K (kcal/mol): -1660.5864793351
Atomization energy at 298.15 K (kcal/mol): -1670.39130746
Atomization enthalpy at 298.15 K (kcal/mol): -1680.4665919641
Atomization free energy at 298.15 K (kcal/mol): -1539.4508869571