Molecule SMILES: CC1CCOCC1
Rotational constants A, B, C (GHz): 4.5382, 2.20672, 1.62776
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 810.707
Zero-point vibrational energy (Hartree): 0.173694
Internal energy at 0 K (Hartree): -310.937414
Internal energy at 298.15 K (Hartree): -310.930499
Enthalpy at 298.15 K (Hartree): -310.929555
Free energy at 298.15 K (Hartree): -310.967853
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1750.076792843
Atomization energy at 298.15 K (kcal/mol): -1762.623835298
Atomization enthalpy at 298.15 K (kcal/mol): -1773.293998334
Atomization free energy at 298.15 K (kcal/mol): -1624.805916155