Molecule SMILES: FC(F)(F)C1CCCN1
Rotational constants A, B, C (GHz): 2.77884, 1.34265, 1.21603
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1058.2891
Zero-point vibrational energy (Hartree): 0.134806
Internal energy at 0 K (Hartree): -549.526137
Internal energy at 298.15 K (Hartree): -549.517959
Enthalpy at 298.15 K (Hartree): -549.517015
Free energy at 298.15 K (Hartree): -549.559729
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1600.174305378
Atomization energy at 298.15 K (kcal/mol): -1610.1510709691
Atomization enthalpy at 298.15 K (kcal/mol): -1619.633986977
Atomization free energy at 298.15 K (kcal/mol): -1484.811168291