Molecule SMILES: CC(C)OC1CCOC1
Rotational constants A, B, C (GHz): 3.43814, 0.92581, 0.80536
Dipole moment mu (Debye): 1.8362
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1518.2024
Zero-point vibrational energy (Hartree): 0.204904
Internal energy at 0 K (Hartree): -425.4301
Internal energy at 298.15 K (Hartree): -425.42015
Enthalpy at 298.15 K (Hartree): -425.419205
Free energy at 298.15 K (Hartree): -425.466497
Heat capacity at 298.15 K (cal/mol K): 36.395
Atomization energy at 0 K (kcal/mol): -2114.5271174441
Atomization energy at 298.15 K (kcal/mol): -2128.724508569
Atomization enthalpy at 298.15 K (kcal/mol): -2141.764773098
Atomization free energy at 298.15 K (kcal/mol): -1961.113717124