Molecule SMILES: FC(F)(F)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.28484, 1.24132, 1.22131
Dipole moment mu (Debye): 2.6904
Isotropic polarizability alpha (Bohr^3): 58.31
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1035.4814
Zero-point vibrational energy (Hartree): 0.110619
Internal energy at 0 K (Hartree): -548.226589
Internal energy at 298.15 K (Hartree): -548.219411
Enthalpy at 298.15 K (Hartree): -548.218467
Free energy at 298.15 K (Hartree): -548.259722
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1412.54785936
Atomization energy at 298.15 K (kcal/mol): -1421.3750284631
Atomization enthalpy at 298.15 K (kcal/mol): -1429.6719524611
Atomization free energy at 298.15 K (kcal/mol): -1310.2676574141