Molecule SMILES: OCC12COC3C1CC23
Rotational constants A, B, C (GHz): 2.74284, 1.64876, 1.24655
Dipole moment mu (Debye): 1.9571
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1034.3479
Zero-point vibrational energy (Hartree): 0.160838
Internal energy at 0 K (Hartree): -422.972116
Internal energy at 298.15 K (Hartree): -422.964652
Enthalpy at 298.15 K (Hartree): -422.963708
Free energy at 298.15 K (Hartree): -423.004013
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1827.8232754161
Atomization energy at 298.15 K (kcal/mol): -1840.026442939
Atomization enthalpy at 298.15 K (kcal/mol): -1850.695350957
Atomization free energy at 298.15 K (kcal/mol): -1698.32800814