Molecule SMILES: CC(C)OC1CC2OC12
Rotational constants A, B, C (GHz): 3.74918, 0.96078, 0.84745
Dipole moment mu (Debye): 2.6919
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1431.4167
Zero-point vibrational energy (Hartree): 0.180147
Internal energy at 0 K (Hartree): -424.180711
Internal energy at 298.15 K (Hartree): -424.171349
Enthalpy at 298.15 K (Hartree): -424.170405
Free energy at 298.15 K (Hartree): -424.215604
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1958.375895357
Atomization energy at 298.15 K (kcal/mol): -1971.1651562861
Atomization enthalpy at 298.15 K (kcal/mol): -1983.020056314
Atomization free energy at 298.15 K (kcal/mol): -1817.389683273