Molecule SMILES: C(COCC(F)(F)F)O
Rotational constants A, B, C (GHz): 3.13826, 0.89404, 0.8367
Dipole moment mu (Debye): 2.7442
Isotropic polarizability alpha (Bohr^3): 54.98
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1367.8457
Zero-point vibrational energy (Hartree): 0.119301
Internal energy at 0 K (Hartree): -606.513834
Internal energy at 298.15 K (Hartree): -606.504433
Enthalpy at 298.15 K (Hartree): -606.503489
Free energy at 298.15 K (Hartree): -606.550494
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1468.0491478831
Atomization energy at 298.15 K (kcal/mol): -1476.369289714
Atomization enthalpy at 298.15 K (kcal/mol): -1485.259209717
Atomization free energy at 298.15 K (kcal/mol): -1361.0927488691