Molecule SMILES: CCOCC(C)C1CO1
Rotational constants A, B, C (GHz): 4.76102, 0.64991, 0.61272
Dipole moment mu (Debye): 1.1296
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1903.2769
Zero-point vibrational energy (Hartree): 0.203307
Internal energy at 0 K (Hartree): -425.40054
Internal energy at 298.15 K (Hartree): -425.389819
Enthalpy at 298.15 K (Hartree): -425.388875
Free energy at 298.15 K (Hartree): -425.437333
Heat capacity at 298.15 K (cal/mol K): 37.957
Atomization energy at 0 K (kcal/mol): -2095.977951404
Atomization energy at 298.15 K (kcal/mol): -2109.69153309
Atomization enthalpy at 298.15 K (kcal/mol): -2122.732425128
Atomization free energy at 298.15 K (kcal/mol): -1942.8130446481