Molecule SMILES: FC(F)(F)C12CN1CC2
Rotational constants A, B, C (GHz): 2.94159, 1.36977, 1.24228
Dipole moment mu (Debye): 2.7808
Isotropic polarizability alpha (Bohr^3): 57.43
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1014.9355
Zero-point vibrational energy (Hartree): 0.10974
Internal energy at 0 K (Hartree): -548.270266
Internal energy at 298.15 K (Hartree): -548.262657
Enthalpy at 298.15 K (Hartree): -548.261713
Free energy at 298.15 K (Hartree): -548.302986
Heat capacity at 298.15 K (cal/mol K): 28.516
Atomization energy at 0 K (kcal/mol): -1439.955569953
Atomization energy at 298.15 K (kcal/mol): -1448.5122826771
Atomization enthalpy at 298.15 K (kcal/mol): -1456.809206675
Atomization free energy at 298.15 K (kcal/mol): -1337.4162067901