Molecule SMILES: C1CC1CC(F)(F)F
Rotational constants A, B, C (GHz): 4.16555, 1.22902, 1.1911
Dipole moment mu (Debye): 2.0686
Isotropic polarizability alpha (Bohr^3): 53.89
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3822
Electronic spatial extent r2 (Bohr^2): 1023.2247
Zero-point vibrational energy (Hartree): 0.115399
Internal energy at 0 K (Hartree): -494.167503
Internal energy at 298.15 K (Hartree): -494.159866
Enthalpy at 298.15 K (Hartree): -494.158921
Free energy at 298.15 K (Hartree): -494.200318
Heat capacity at 298.15 K (cal/mol K): 27.778
Atomization energy at 0 K (kcal/mol): -1427.923084878
Atomization energy at 298.15 K (kcal/mol): -1436.4622273501
Atomization enthalpy at 298.15 K (kcal/mol): -1444.7591513481
Atomization free energy at 298.15 K (kcal/mol): -1328.193079508