Molecule SMILES: CC(C)(C(F)(F)F)OC
Rotational constants A, B, C (GHz): 2.32607, 1.29147, 1.24337
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1121.0418
Zero-point vibrational energy (Hartree): 0.140654
Internal energy at 0 K (Hartree): -570.593718
Internal energy at 298.15 K (Hartree): -570.583619
Enthalpy at 298.15 K (Hartree): -570.582675
Free energy at 298.15 K (Hartree): -570.628906
Heat capacity at 298.15 K (cal/mol K): 36.328
Atomization energy at 0 K (kcal/mol): -1654.5103096881
Atomization energy at 298.15 K (kcal/mol): -1664.170183234
Atomization enthalpy at 298.15 K (kcal/mol): -1674.246095247
Atomization free energy at 298.15 K (kcal/mol): -1533.5152793261