Molecule SMILES: CCN1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.07652, 1.05749, 0.96119
Dipole moment mu (Debye): 1.3425
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1255.1754
Zero-point vibrational energy (Hartree): 0.131497
Internal energy at 0 K (Hartree): -549.488022
Internal energy at 298.15 K (Hartree): -549.479069
Enthalpy at 298.15 K (Hartree): -549.478125
Free energy at 298.15 K (Hartree): -549.522422
Heat capacity at 298.15 K (cal/mol K): 32.416
Atomization energy at 0 K (kcal/mol): -1576.2567998431
Atomization energy at 298.15 K (kcal/mol): -1585.747245959
Atomization enthalpy at 298.15 K (kcal/mol): -1595.2301619671
Atomization free energy at 298.15 K (kcal/mol): -1461.4006900281