Molecule SMILES: CC(C1CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.60887, 1.21407, 1.00801
Dipole moment mu (Debye): 0.3618
Isotropic polarizability alpha (Bohr^3): 57.4
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 1165.974
Zero-point vibrational energy (Hartree): 0.119171
Internal energy at 0 K (Hartree): -569.379029
Internal energy at 298.15 K (Hartree): -569.37011
Enthalpy at 298.15 K (Hartree): -569.369166
Free energy at 298.15 K (Hartree): -569.413617
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1520.133649901
Atomization energy at 298.15 K (kcal/mol): -1528.756878579
Atomization enthalpy at 298.15 K (kcal/mol): -1537.646798582
Atomization free energy at 298.15 K (kcal/mol): -1412.1330759111