Molecule SMILES: CC1(CC1)CC(F)(F)F
Rotational constants A, B, C (GHz): 2.84131, 1.10155, 1.00802
Dipole moment mu (Debye): 1.9798
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2795
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3574
Electronic spatial extent r2 (Bohr^2): 1225.9486
Zero-point vibrational energy (Hartree): 0.14315
Internal energy at 0 K (Hartree): -533.459254
Internal energy at 298.15 K (Hartree): -533.450266
Enthalpy at 298.15 K (Hartree): -533.449322
Free energy at 298.15 K (Hartree): -533.493621
Heat capacity at 298.15 K (cal/mol K): 33.576
Atomization energy at 0 K (kcal/mol): -1706.808792275
Atomization energy at 298.15 K (kcal/mol): -1717.1664558291
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2423678421
Atomization free energy at 298.15 K (kcal/mol): -1585.554600696