Molecule SMILES: FC(F)(F)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.96012, 1.28939, 1.28926
Dipole moment mu (Debye): 2.2785
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): 0.0958
HOMO-LUMO gap (Hartree): 0.4109
Electronic spatial extent r2 (Bohr^2): 1029.557
Zero-point vibrational energy (Hartree): 0.121904
Internal energy at 0 K (Hartree): -532.213625
Internal energy at 298.15 K (Hartree): -532.206178
Enthalpy at 298.15 K (Hartree): -532.205234
Free energy at 298.15 K (Hartree): -532.246369
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1553.017004028
Atomization energy at 298.15 K (kcal/mol): -1562.5645534631
Atomization enthalpy at 298.15 K (kcal/mol): -1571.454473466
Atomization free energy at 298.15 K (kcal/mol): -1444.115327114