Molecule SMILES: CCOC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.55111, 1.05609, 0.89859
Dipole moment mu (Debye): 1.9845
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.351
Electronic spatial extent r2 (Bohr^2): 1345.0493
Zero-point vibrational energy (Hartree): 0.14147
Internal energy at 0 K (Hartree): -570.598584
Internal energy at 298.15 K (Hartree): -570.588525
Enthalpy at 298.15 K (Hartree): -570.587581
Free energy at 298.15 K (Hartree): -570.634847
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1657.563768482
Atomization energy at 298.15 K (kcal/mol): -1667.248742388
Atomization enthalpy at 298.15 K (kcal/mol): -1677.3246544011
Atomization free energy at 298.15 K (kcal/mol): -1537.2433102951