Molecule SMILES: CCOCCC(F)(F)F
Rotational constants A, B, C (GHz): 4.47386, 0.58123, 0.57366
Dipole moment mu (Debye): 2.0578
Isotropic polarizability alpha (Bohr^3): 62.77
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3472
Electronic spatial extent r2 (Bohr^2): 1918.4958
Zero-point vibrational energy (Hartree): 0.142017
Internal energy at 0 K (Hartree): -570.59719
Internal energy at 298.15 K (Hartree): -570.587184
Enthalpy at 298.15 K (Hartree): -570.586239
Free energy at 298.15 K (Hartree): -570.633876
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1656.689020936
Atomization energy at 298.15 K (kcal/mol): -1666.407252819
Atomization enthalpy at 298.15 K (kcal/mol): -1676.4825373231
Atomization free energy at 298.15 K (kcal/mol): -1536.6339990561