Molecule SMILES: CCOCC(C)(C)OC
Rotational constants A, B, C (GHz): 3.7712, 0.71692, 0.70514
Dipole moment mu (Debye): 0.2508
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1798.6677
Zero-point vibrational energy (Hartree): 0.224606
Internal energy at 0 K (Hartree): -426.619512
Internal energy at 298.15 K (Hartree): -426.607499
Enthalpy at 298.15 K (Hartree): -426.606554
Free energy at 298.15 K (Hartree): -426.657241
Heat capacity at 298.15 K (cal/mol K): 42.579
Atomization energy at 0 K (kcal/mol): -2233.0422322381
Atomization energy at 298.15 K (kcal/mol): -2247.7221777841
Atomization enthalpy at 298.15 K (kcal/mol): -2261.948434323
Atomization free energy at 298.15 K (kcal/mol): -2067.0937121341