Molecule SMILES: FC(F)(F)CC1CN1
Rotational constants A, B, C (GHz): 4.25455, 1.25651, 1.22278
Dipole moment mu (Debye): 2.6054
Isotropic polarizability alpha (Bohr^3): 50.59
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 984.444
Zero-point vibrational energy (Hartree): 0.104165
Internal energy at 0 K (Hartree): -510.206322
Internal energy at 298.15 K (Hartree): -510.198854
Enthalpy at 298.15 K (Hartree): -510.197909
Free energy at 298.15 K (Hartree): -510.238973
Heat capacity at 298.15 K (cal/mol K): 26.794
Atomization energy at 0 K (kcal/mol): -1303.678185405
Atomization energy at 298.15 K (kcal/mol): -1311.434196645
Atomization enthalpy at 298.15 K (kcal/mol): -1319.138124638
Atomization free energy at 298.15 K (kcal/mol): -1210.222642526