Molecule SMILES: CC1OC11COC11CC1
Rotational constants A, B, C (GHz): 2.98904, 1.29425, 1.11195
Dipole moment mu (Debye): 1.8482
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1175.8039
Zero-point vibrational energy (Hartree): 0.157094
Internal energy at 0 K (Hartree): -422.971727
Internal energy at 298.15 K (Hartree): -422.963057
Enthalpy at 298.15 K (Hartree): -422.962112
Free energy at 298.15 K (Hartree): -423.00504
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1827.579174415
Atomization energy at 298.15 K (kcal/mol): -1839.0255660841
Atomization enthalpy at 298.15 K (kcal/mol): -1849.693846593
Atomization free energy at 298.15 K (kcal/mol): -1698.9724598831