Molecule SMILES: FC(F)(F)C12CC1CN2
Rotational constants A, B, C (GHz): 2.92062, 1.36205, 1.23558
Dipole moment mu (Debye): 2.9674
Isotropic polarizability alpha (Bohr^3): 57.72
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1019.0574
Zero-point vibrational energy (Hartree): 0.110008
Internal energy at 0 K (Hartree): -548.270856
Internal energy at 298.15 K (Hartree): -548.263248
Enthalpy at 298.15 K (Hartree): -548.262303
Free energy at 298.15 K (Hartree): -548.303581
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1440.325800263
Atomization energy at 298.15 K (kcal/mol): -1448.8831404961
Atomization enthalpy at 298.15 K (kcal/mol): -1457.179436985
Atomization free energy at 298.15 K (kcal/mol): -1337.7895746451