Molecule SMILES: CC1CC1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.22407, 0.88878, 0.84419
Dipole moment mu (Debye): 2.2632
Isotropic polarizability alpha (Bohr^3): 64.97
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3665
Electronic spatial extent r2 (Bohr^2): 1402.0526
Zero-point vibrational energy (Hartree): 0.143359
Internal energy at 0 K (Hartree): -533.457412
Internal energy at 298.15 K (Hartree): -533.448278
Enthalpy at 298.15 K (Hartree): -533.447333
Free energy at 298.15 K (Hartree): -533.492413
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1705.6529206971
Atomization energy at 298.15 K (kcal/mol): -1715.918967937
Atomization enthalpy at 298.15 K (kcal/mol): -1725.9942524411
Atomization free energy at 298.15 K (kcal/mol): -1584.7965698241