Molecule SMILES: CC1OCC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.54171, 1.40839, 1.14021
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 57.38
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1068.4348
Zero-point vibrational energy (Hartree): 0.120226
Internal energy at 0 K (Hartree): -569.381389
Internal energy at 298.15 K (Hartree): -569.372891
Enthalpy at 298.15 K (Hartree): -569.371947
Free energy at 298.15 K (Hartree): -569.415256
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1521.6145711411
Atomization energy at 298.15 K (kcal/mol): -1530.501981108
Atomization enthalpy at 298.15 K (kcal/mol): -1539.3919011111
Atomization free energy at 298.15 K (kcal/mol): -1413.1615631621