Molecule SMILES: COC1OCC2(C)OC12
Rotational constants A, B, C (GHz): 4.20764, 1.12127, 0.98829
Dipole moment mu (Debye): 2.6492
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1251.6223
Zero-point vibrational energy (Hartree): 0.157662
Internal energy at 0 K (Hartree): -460.142532
Internal energy at 298.15 K (Hartree): -460.133564
Enthalpy at 298.15 K (Hartree): -460.13262
Free energy at 298.15 K (Hartree): -460.176358
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1798.0849963971
Atomization energy at 298.15 K (kcal/mol): -1809.343762875
Atomization enthalpy at 298.15 K (kcal/mol): -1820.012670893
Atomization free energy at 298.15 K (kcal/mol): -1669.54417031