Molecule SMILES: COC1C(C)C1(C)OC
Rotational constants A, B, C (GHz): 2.28572, 1.17075, 0.98817
Dipole moment mu (Debye): 1.041
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1374.0524
Zero-point vibrational energy (Hartree): 0.201922
Internal energy at 0 K (Hartree): -425.392609
Internal energy at 298.15 K (Hartree): -425.38143
Enthalpy at 298.15 K (Hartree): -425.380486
Free energy at 298.15 K (Hartree): -425.428511
Heat capacity at 298.15 K (cal/mol K): 40.06
Atomization energy at 0 K (kcal/mol): -2091.0011775251
Atomization energy at 298.15 K (kcal/mol): -2104.4273600891
Atomization enthalpy at 298.15 K (kcal/mol): -2117.468252127
Atomization free energy at 298.15 K (kcal/mol): -1937.27716025