Molecule SMILES: OCC1C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.12532, 1.24757, 1.18913
Dipole moment mu (Debye): 1.9323
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1125.0204
Zero-point vibrational energy (Hartree): 0.160474
Internal energy at 0 K (Hartree): -422.972197
Internal energy at 298.15 K (Hartree): -422.964362
Enthalpy at 298.15 K (Hartree): -422.963418
Free energy at 298.15 K (Hartree): -423.004684
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1827.8741036451
Atomization energy at 298.15 K (kcal/mol): -1839.8444653291
Atomization enthalpy at 298.15 K (kcal/mol): -1850.513373347
Atomization free energy at 298.15 K (kcal/mol): -1698.7490666791