Molecule SMILES: C1C(CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.78971, 1.55457, 1.42284
Dipole moment mu (Debye): 1.532
Isotropic polarizability alpha (Bohr^3): 46.48
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 855.7697
Zero-point vibrational energy (Hartree): 0.092261
Internal energy at 0 K (Hartree): -530.085764
Internal energy at 298.15 K (Hartree): -530.078593
Enthalpy at 298.15 K (Hartree): -530.077649
Free energy at 298.15 K (Hartree): -530.118327
Heat capacity at 298.15 K (cal/mol K): 24.984
Atomization energy at 0 K (kcal/mol): -1240.2978938781
Atomization energy at 298.15 K (kcal/mol): -1247.351722547
Atomization enthalpy at 298.15 K (kcal/mol): -1254.463282044
Atomization free energy at 298.15 K (kcal/mol): -1153.5246943401