Molecule SMILES: C(C(F)(F)F)C(F)(F)F
Rotational constants A, B, C (GHz): 2.91339, 1.06847, 1.05209
Dipole moment mu (Debye): 1.7398
Isotropic polarizability alpha (Bohr^3): 37.56
HOMO energy (Hartree): -0.3806
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.462
Electronic spatial extent r2 (Bohr^2): 1075.5213
Zero-point vibrational energy (Hartree): 0.058136
Internal energy at 0 K (Hartree): -714.568061
Internal energy at 298.15 K (Hartree): -714.560153
Enthalpy at 298.15 K (Hartree): -714.559209
Free energy at 298.15 K (Hartree): -714.602138
Heat capacity at 298.15 K (cal/mol K): 27.742
Atomization energy at 0 K (kcal/mol): -1076.064355871
Atomization energy at 298.15 K (kcal/mol): -1080.87797741
Atomization enthalpy at 298.15 K (kcal/mol): -1086.8029173881
Atomization free energy at 298.15 K (kcal/mol): -1000.9201531211