Molecule SMILES: FC(F)(F)C1CC2CC12
Rotational constants A, B, C (GHz): 3.09058, 1.27564, 1.1766
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 60.6
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3505
Electronic spatial extent r2 (Bohr^2): 1059.8482
Zero-point vibrational energy (Hartree): 0.121755
Internal energy at 0 K (Hartree): -532.233119
Internal energy at 298.15 K (Hartree): -532.225516
Enthalpy at 298.15 K (Hartree): -532.224572
Free energy at 298.15 K (Hartree): -532.265821
Heat capacity at 298.15 K (cal/mol K): 29.013
Atomization energy at 0 K (kcal/mol): -1565.249664474
Atomization energy at 298.15 K (kcal/mol): -1574.699322505
Atomization enthalpy at 298.15 K (kcal/mol): -1583.589242508
Atomization free energy at 298.15 K (kcal/mol): -1456.321632182