Molecule SMILES: CC(C)OCC(F)(F)F
Rotational constants A, B, C (GHz): 3.19526, 0.88819, 0.82414
Dipole moment mu (Debye): 2.447
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1425.759
Zero-point vibrational energy (Hartree): 0.141539
Internal energy at 0 K (Hartree): -570.595125
Internal energy at 298.15 K (Hartree): -570.585257
Enthalpy at 298.15 K (Hartree): -570.584313
Free energy at 298.15 K (Hartree): -570.630975
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1655.3932148511
Atomization energy at 298.15 K (kcal/mol): -1665.198042976
Atomization enthalpy at 298.15 K (kcal/mol): -1675.273954989
Atomization free energy at 298.15 K (kcal/mol): -1534.8135954471