Molecule SMILES: FC(F)(F)C1C2CCN12
Rotational constants A, B, C (GHz): 3.07281, 1.29859, 1.29667
Dipole moment mu (Debye): 1.9221
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1007.0156
Zero-point vibrational energy (Hartree): 0.110184
Internal energy at 0 K (Hartree): -548.261969
Internal energy at 298.15 K (Hartree): -548.254548
Enthalpy at 298.15 K (Hartree): -548.253604
Free energy at 298.15 K (Hartree): -548.294661
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1434.7491277801
Atomization energy at 298.15 K (kcal/mol): -1443.4238121961
Atomization enthalpy at 298.15 K (kcal/mol): -1451.720736194
Atomization free energy at 298.15 K (kcal/mol): -1332.1921943651