Molecule SMILES: FC(F)(F)C1CC1C=O
Rotational constants A, B, C (GHz): 2.85527, 1.14139, 0.99696
Dipole moment mu (Debye): 3.1171
Isotropic polarizability alpha (Bohr^3): 56.03
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1149.0677
Zero-point vibrational energy (Hartree): 0.096235
Internal energy at 0 K (Hartree): -568.192541
Internal energy at 298.15 K (Hartree): -568.184273
Enthalpy at 298.15 K (Hartree): -568.183328
Free energy at 298.15 K (Hartree): -568.226577
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1403.4533714231
Atomization energy at 298.15 K (kcal/mol): -1410.708002972
Atomization enthalpy at 298.15 K (kcal/mol): -1418.411303456
Atomization free energy at 298.15 K (kcal/mol): -1308.4773742371