Molecule SMILES: CC1(O)CC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.78366, 1.13457, 1.0784
Dipole moment mu (Debye): 1.4337
Isotropic polarizability alpha (Bohr^3): 57.99
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1149.7184
Zero-point vibrational energy (Hartree): 0.118826
Internal energy at 0 K (Hartree): -569.385648
Internal energy at 298.15 K (Hartree): -569.376734
Enthalpy at 298.15 K (Hartree): -569.37579
Free energy at 298.15 K (Hartree): -569.419588
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1524.287131972
Atomization energy at 298.15 K (kcal/mol): -1532.9134981951
Atomization enthalpy at 298.15 K (kcal/mol): -1541.8034181981
Atomization free energy at 298.15 K (kcal/mol): -1415.8799321501