Molecule SMILES: CC(C)(C)CC(F)(F)F
Rotational constants A, B, C (GHz): 2.56631, 1.03994, 1.02563
Dipole moment mu (Debye): 2.03
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.3236
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3901
Electronic spatial extent r2 (Bohr^2): 1290.1918
Zero-point vibrational energy (Hartree): 0.165102
Internal energy at 0 K (Hartree): -534.679822
Internal energy at 298.15 K (Hartree): -534.669843
Enthalpy at 298.15 K (Hartree): -534.668899
Free energy at 298.15 K (Hartree): -534.714975
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -1844.874577473
Atomization energy at 298.15 K (kcal/mol): -1856.3874850961
Atomization enthalpy at 298.15 K (kcal/mol): -1867.6493891191
Atomization free energy at 298.15 K (kcal/mol): -1710.7426461961