Molecule SMILES: COCC(C)OC
Rotational constants A, B, C (GHz): 6.30058, 1.24169, 1.10631
Dipole moment mu (Debye): 0.1877
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1112.8529
Zero-point vibrational energy (Hartree): 0.168729
Internal energy at 0 K (Hartree): -348.034975
Internal energy at 298.15 K (Hartree): -348.025608
Enthalpy at 298.15 K (Hartree): -348.024664
Free energy at 298.15 K (Hartree): -348.06935
Heat capacity at 298.15 K (cal/mol K): 31.597
Atomization energy at 0 K (kcal/mol): -1674.621345629
Atomization energy at 298.15 K (kcal/mol): -1685.629108507
Atomization enthalpy at 298.15 K (kcal/mol): -1696.299271543
Atomization free energy at 298.15 K (kcal/mol): -1551.564320693