Molecule SMILES: FC(F)(F)C1CC2NC12
Rotational constants A, B, C (GHz): 3.14058, 1.28478, 1.1849
Dipole moment mu (Debye): 3.5916
Isotropic polarizability alpha (Bohr^3): 57.46
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1037.1388
Zero-point vibrational energy (Hartree): 0.110072
Internal energy at 0 K (Hartree): -548.268828
Internal energy at 298.15 K (Hartree): -548.261311
Enthalpy at 298.15 K (Hartree): -548.260366
Free energy at 298.15 K (Hartree): -548.301583
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1439.053212011
Atomization energy at 298.15 K (kcal/mol): -1447.6676555631
Atomization enthalpy at 298.15 K (kcal/mol): -1455.963952052
Atomization free energy at 298.15 K (kcal/mol): -1336.5358116631