Molecule SMILES: CC1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.25067, 1.64547, 1.44423
Dipole moment mu (Debye): 2.209
Isotropic polarizability alpha (Bohr^3): 54.0
HOMO energy (Hartree): -0.2964
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3743
Electronic spatial extent r2 (Bohr^2): 894.1451
Zero-point vibrational energy (Hartree): 0.114996
Internal energy at 0 K (Hartree): -494.168657
Internal energy at 298.15 K (Hartree): -494.16088
Enthalpy at 298.15 K (Hartree): -494.159936
Free energy at 298.15 K (Hartree): -494.201229
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1428.6472302641
Atomization energy at 298.15 K (kcal/mol): -1437.0985214761
Atomization enthalpy at 298.15 K (kcal/mol): -1445.3960729831
Atomization free energy at 298.15 K (kcal/mol): -1328.7647402071