Molecule SMILES: C1CC1(C(F)(F)F)O
Rotational constants A, B, C (GHz): 2.95656, 1.91707, 1.66082
Dipole moment mu (Debye): 1.808
Isotropic polarizability alpha (Bohr^3): 46.82
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3521
Electronic spatial extent r2 (Bohr^2): 796.3765
Zero-point vibrational energy (Hartree): 0.090871
Internal energy at 0 K (Hartree): -530.092821
Internal energy at 298.15 K (Hartree): -530.085375
Enthalpy at 298.15 K (Hartree): -530.08443
Free energy at 298.15 K (Hartree): -530.12469
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1244.726224891
Atomization energy at 298.15 K (kcal/mol): -1251.607488585
Atomization enthalpy at 298.15 K (kcal/mol): -1258.7184205731
Atomization free energy at 298.15 K (kcal/mol): -1157.5175341071