Molecule SMILES: C1C(CO1)CC(F)(F)F
Rotational constants A, B, C (GHz): 3.66682, 0.89443, 0.84904
Dipole moment mu (Debye): 1.4845
Isotropic polarizability alpha (Bohr^3): 57.36
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1323.3573
Zero-point vibrational energy (Hartree): 0.120706
Internal energy at 0 K (Hartree): -569.376092
Internal energy at 298.15 K (Hartree): -569.367636
Enthalpy at 298.15 K (Hartree): -569.366692
Free energy at 298.15 K (Hartree): -569.410741
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1518.290655968
Atomization energy at 298.15 K (kcal/mol): -1527.204421313
Atomization enthalpy at 298.15 K (kcal/mol): -1536.094341316
Atomization free energy at 298.15 K (kcal/mol): -1410.3283600271