Molecule SMILES: C1CC1(CO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.04248, 1.60033, 1.21381
Dipole moment mu (Debye): 1.3984
Isotropic polarizability alpha (Bohr^3): 57.32
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.356
Electronic spatial extent r2 (Bohr^2): 1049.8282
Zero-point vibrational energy (Hartree): 0.120031
Internal energy at 0 K (Hartree): -569.381887
Internal energy at 298.15 K (Hartree): -569.373175
Enthalpy at 298.15 K (Hartree): -569.372231
Free energy at 298.15 K (Hartree): -569.415642
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1521.9270706231
Atomization energy at 298.15 K (kcal/mol): -1530.680193664
Atomization enthalpy at 298.15 K (kcal/mol): -1539.5701136671
Atomization free energy at 298.15 K (kcal/mol): -1413.4037816361