Molecule SMILES: CCOCC(C)COC
Rotational constants A, B, C (GHz): 5.35324, 0.53226, 0.5047
Dipole moment mu (Debye): 1.8228
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 2287.4341
Zero-point vibrational energy (Hartree): 0.225455
Internal energy at 0 K (Hartree): -426.615651
Internal energy at 298.15 K (Hartree): -426.603636
Enthalpy at 298.15 K (Hartree): -426.602692
Free energy at 298.15 K (Hartree): -426.65418
Heat capacity at 298.15 K (cal/mol K): 41.246
Atomization energy at 0 K (kcal/mol): -2230.6194199891
Atomization energy at 298.15 K (kcal/mol): -2245.2981105171
Atomization enthalpy at 298.15 K (kcal/mol): -2259.524994565
Atomization free energy at 298.15 K (kcal/mol): -2065.1729070851