Molecule SMILES: COC(C)COC(C)C
Rotational constants A, B, C (GHz): 3.71618, 0.64166, 0.62747
Dipole moment mu (Debye): 0.3817
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1974.0202
Zero-point vibrational energy (Hartree): 0.224724
Internal energy at 0 K (Hartree): -426.620749
Internal energy at 298.15 K (Hartree): -426.608685
Enthalpy at 298.15 K (Hartree): -426.60774
Free energy at 298.15 K (Hartree): -426.659428
Heat capacity at 298.15 K (cal/mol K): 42.235
Atomization energy at 0 K (kcal/mol): -2233.818460871
Atomization energy at 298.15 K (kcal/mol): -2248.466403458
Atomization enthalpy at 298.15 K (kcal/mol): -2262.692659997
Atomization free energy at 298.15 K (kcal/mol): -2068.466074317