Molecule SMILES: C1CC1CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.87146, 0.70036, 0.68633
Dipole moment mu (Debye): 2.2152
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3746
Electronic spatial extent r2 (Bohr^2): 1639.3433
Zero-point vibrational energy (Hartree): 0.143782
Internal energy at 0 K (Hartree): -533.456379
Internal energy at 298.15 K (Hartree): -533.447373
Enthalpy at 298.15 K (Hartree): -533.446428
Free energy at 298.15 K (Hartree): -533.491578
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1705.0047039
Atomization energy at 298.15 K (kcal/mol): -1715.351072292
Atomization enthalpy at 298.15 K (kcal/mol): -1725.426356796
Atomization free energy at 298.15 K (kcal/mol): -1584.272599809