Molecule SMILES: OC(C1CC1)C1COC1
Rotational constants A, B, C (GHz): 3.65734, 0.93304, 0.86545
Dipole moment mu (Debye): 2.5415
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1414.8233
Zero-point vibrational energy (Hartree): 0.182116
Internal energy at 0 K (Hartree): -424.181546
Internal energy at 298.15 K (Hartree): -424.172183
Enthalpy at 298.15 K (Hartree): -424.171239
Free energy at 298.15 K (Hartree): -424.216568
Heat capacity at 298.15 K (cal/mol K): 34.23
Atomization energy at 0 K (kcal/mol): -1958.8998653721
Atomization energy at 298.15 K (kcal/mol): -1971.6884987921
Atomization enthalpy at 298.15 K (kcal/mol): -1983.54339882
Atomization free energy at 298.15 K (kcal/mol): -1817.994601949