Molecule SMILES: CCOC(C)(C)COC
Rotational constants A, B, C (GHz): 3.18399, 0.77156, 0.73083
Dipole moment mu (Debye): 0.0641
Isotropic polarizability alpha (Bohr^3): 87.13
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1746.1487
Zero-point vibrational energy (Hartree): 0.224403
Internal energy at 0 K (Hartree): -426.619371
Internal energy at 298.15 K (Hartree): -426.607258
Enthalpy at 298.15 K (Hartree): -426.606314
Free energy at 298.15 K (Hartree): -426.658167
Heat capacity at 298.15 K (cal/mol K): 42.656
Atomization energy at 0 K (kcal/mol): -2232.9537534691
Atomization energy at 298.15 K (kcal/mol): -2247.570948115
Atomization enthalpy at 298.15 K (kcal/mol): -2261.797832163
Atomization free energy at 298.15 K (kcal/mol): -2067.674785468