Molecule SMILES: C1C2CCOCOC12
Rotational constants A, B, C (GHz): 3.33107, 2.18005, 1.48687
Dipole moment mu (Debye): 1.9903
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 863.8448
Zero-point vibrational energy (Hartree): 0.156191
Internal energy at 0 K (Hartree): -384.922883
Internal energy at 298.15 K (Hartree): -384.916135
Enthalpy at 298.15 K (Hartree): -384.915191
Free energy at 298.15 K (Hartree): -384.953552
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1700.7771757671
Atomization energy at 298.15 K (kcal/mol): -1712.540459481
Atomization enthalpy at 298.15 K (kcal/mol): -1722.616999003
Atomization free energy at 298.15 K (kcal/mol): -1579.638445844