Molecule SMILES: OC1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.37137, 1.6607, 1.46744
Dipole moment mu (Debye): 1.7678
Isotropic polarizability alpha (Bohr^3): 46.87
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 844.9843
Zero-point vibrational energy (Hartree): 0.09149
Internal energy at 0 K (Hartree): -530.088964
Internal energy at 298.15 K (Hartree): -530.081637
Enthalpy at 298.15 K (Hartree): -530.080693
Free energy at 298.15 K (Hartree): -530.120898
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1242.3059226781
Atomization energy at 298.15 K (kcal/mol): -1249.261859943
Atomization enthalpy at 298.15 K (kcal/mol): -1256.3734194401
Atomization free energy at 298.15 K (kcal/mol): -1155.1380199791