Molecule SMILES: CC1C(C)C1C(F)(F)F
Rotational constants A, B, C (GHz): 2.27581, 1.35662, 1.14854
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3568
Electronic spatial extent r2 (Bohr^2): 1138.092
Zero-point vibrational energy (Hartree): 0.142916
Internal energy at 0 K (Hartree): -533.456031
Internal energy at 298.15 K (Hartree): -533.446583
Enthalpy at 298.15 K (Hartree): -533.445639
Free energy at 298.15 K (Hartree): -533.491607
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1704.7863307681
Atomization energy at 298.15 K (kcal/mol): -1714.8553401821
Atomization enthalpy at 298.15 K (kcal/mol): -1724.9312521951
Atomization free energy at 298.15 K (kcal/mol): -1584.2907975701