Molecule SMILES: CCOC(C)C(C)OC
Rotational constants A, B, C (GHz): 3.23474, 0.79554, 0.67516
Dipole moment mu (Debye): 0.1154
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1782.9596
Zero-point vibrational energy (Hartree): 0.224704
Internal energy at 0 K (Hartree): -426.620824
Internal energy at 298.15 K (Hartree): -426.608679
Enthalpy at 298.15 K (Hartree): -426.607735
Free energy at 298.15 K (Hartree): -426.659502
Heat capacity at 298.15 K (cal/mol K): 42.317
Atomization energy at 0 K (kcal/mol): -2233.8655240461
Atomization energy at 298.15 K (kcal/mol): -2248.4626384041
Atomization enthalpy at 298.15 K (kcal/mol): -2262.689522452
Atomization free energy at 298.15 K (kcal/mol): -2068.5125099831