Molecule SMILES: FC(F)(F)C1CC2CN12
Rotational constants A, B, C (GHz): 3.10631, 1.32559, 1.21482
Dipole moment mu (Debye): 2.4037
Isotropic polarizability alpha (Bohr^3): 57.17
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1018.9334
Zero-point vibrational energy (Hartree): 0.110022
Internal energy at 0 K (Hartree): -548.266737
Internal energy at 298.15 K (Hartree): -548.259253
Enthalpy at 298.15 K (Hartree): -548.258309
Free energy at 298.15 K (Hartree): -548.299359
Heat capacity at 298.15 K (cal/mol K): 28.186
Atomization energy at 0 K (kcal/mol): -1437.7410906921
Atomization energy at 298.15 K (kcal/mol): -1446.376242041
Atomization enthalpy at 298.15 K (kcal/mol): -1454.6731660391
Atomization free energy at 298.15 K (kcal/mol): -1335.140231647