Molecule SMILES: FC(F)(F)C1CCC=C1
Rotational constants A, B, C (GHz): 2.9867, 1.30192, 1.15813
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1067.7064
Zero-point vibrational energy (Hartree): 0.121987
Internal energy at 0 K (Hartree): -532.279041
Internal energy at 298.15 K (Hartree): -532.271173
Enthalpy at 298.15 K (Hartree): -532.270229
Free energy at 298.15 K (Hartree): -532.312247
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1594.066132772
Atomization energy at 298.15 K (kcal/mol): -1603.349500918
Atomization enthalpy at 298.15 K (kcal/mol): -1612.239420921
Atomization free energy at 298.15 K (kcal/mol): -1485.454365016