Molecule SMILES: FC(F)(F)C1CCN1
Rotational constants A, B, C (GHz): 3.61457, 1.66054, 1.52635
Dipole moment mu (Debye): 1.3451
Isotropic polarizability alpha (Bohr^3): 49.89
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 840.5554
Zero-point vibrational energy (Hartree): 0.104952
Internal energy at 0 K (Hartree): -510.208554
Internal energy at 298.15 K (Hartree): -510.201404
Enthalpy at 298.15 K (Hartree): -510.20046
Free energy at 298.15 K (Hartree): -510.240575
Heat capacity at 298.15 K (cal/mol K): 25.999
Atomization energy at 0 K (kcal/mol): -1305.078785493
Atomization energy at 298.15 K (kcal/mol): -1313.0343445951
Atomization enthalpy at 298.15 K (kcal/mol): -1320.7389000971
Atomization free energy at 298.15 K (kcal/mol): -1211.227911944