Molecule SMILES: OCC1C2CC3C2OC13
Rotational constants A, B, C (GHz): 3.18118, 1.43057, 1.21199
Dipole moment mu (Debye): 2.9263
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1065.5239
Zero-point vibrational energy (Hartree): 0.161189
Internal energy at 0 K (Hartree): -422.968963
Internal energy at 298.15 K (Hartree): -422.961648
Enthalpy at 298.15 K (Hartree): -422.960704
Free energy at 298.15 K (Hartree): -423.000849
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1825.844739539
Atomization energy at 298.15 K (kcal/mol): -1838.1414059031
Atomization enthalpy at 298.15 K (kcal/mol): -1848.810313921
Atomization free energy at 298.15 K (kcal/mol): -1696.3425696641