Molecule SMILES: COCC(C)OC(C)C
Rotational constants A, B, C (GHz): 2.03972, 1.02138, 0.74898
Dipole moment mu (Debye): 0.9567
Isotropic polarizability alpha (Bohr^3): 87.42
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1661.5095
Zero-point vibrational energy (Hartree): 0.224692
Internal energy at 0 K (Hartree): -426.620501
Internal energy at 298.15 K (Hartree): -426.608512
Enthalpy at 298.15 K (Hartree): -426.607568
Free energy at 298.15 K (Hartree): -426.658685
Heat capacity at 298.15 K (cal/mol K): 42.226
Atomization energy at 0 K (kcal/mol): -2233.662838639
Atomization energy at 298.15 K (kcal/mol): -2248.3578444011
Atomization enthalpy at 298.15 K (kcal/mol): -2262.584728449
Atomization free energy at 298.15 K (kcal/mol): -2067.9998351301