Molecule SMILES: C1CC1C(=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.07332, 1.10147, 1.02137
Dipole moment mu (Debye): 2.9478
Isotropic polarizability alpha (Bohr^3): 56.05
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1164.7346
Zero-point vibrational energy (Hartree): 0.096288
Internal energy at 0 K (Hartree): -568.192926
Internal energy at 298.15 K (Hartree): -568.184484
Enthalpy at 298.15 K (Hartree): -568.18354
Free energy at 298.15 K (Hartree): -568.227788
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1403.6949623881
Atomization energy at 298.15 K (kcal/mol): -1410.8404073711
Atomization enthalpy at 298.15 K (kcal/mol): -1418.544335364
Atomization free energy at 298.15 K (kcal/mol): -1309.2372876361