Molecule SMILES: CC(C)OCC1COC1
Rotational constants A, B, C (GHz): 4.00413, 0.69419, 0.68019
Dipole moment mu (Debye): 2.2226
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1786.623
Zero-point vibrational energy (Hartree): 0.203752
Internal energy at 0 K (Hartree): -425.401452
Internal energy at 298.15 K (Hartree): -425.390939
Enthalpy at 298.15 K (Hartree): -425.389995
Free energy at 298.15 K (Hartree): -425.438891
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -2096.5502396121
Atomization energy at 298.15 K (kcal/mol): -2110.39434317
Atomization enthalpy at 298.15 K (kcal/mol): -2123.435235208
Atomization free energy at 298.15 K (kcal/mol): -1943.79070367