Molecule SMILES: C1CC(C1)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.57186, 0.89355, 0.84458
Dipole moment mu (Debye): 2.079
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.3057
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3906
Electronic spatial extent r2 (Bohr^2): 1380.1288
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -533.459299
Internal energy at 298.15 K (Hartree): -533.450712
Enthalpy at 298.15 K (Hartree): -533.449768
Free energy at 298.15 K (Hartree): -533.493665
Heat capacity at 298.15 K (cal/mol K): 31.624
Atomization energy at 0 K (kcal/mol): -1706.83703018
Atomization energy at 298.15 K (kcal/mol): -1717.446324843
Atomization enthalpy at 298.15 K (kcal/mol): -1727.522236856
Atomization free energy at 298.15 K (kcal/mol): -1585.582211092