Molecule SMILES: OC1CC2OC3CC3C12
Rotational constants A, B, C (GHz): 2.75231, 1.75128, 1.36562
Dipole moment mu (Debye): 1.6904
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 983.5788
Zero-point vibrational energy (Hartree): 0.160697
Internal energy at 0 K (Hartree): -422.992278
Internal energy at 298.15 K (Hartree): -422.984862
Enthalpy at 298.15 K (Hartree): -422.983918
Free energy at 298.15 K (Hartree): -423.023904
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1840.4751118741
Atomization energy at 298.15 K (kcal/mol): -1852.708399829
Atomization enthalpy at 298.15 K (kcal/mol): -1863.377307847
Atomization free energy at 298.15 K (kcal/mol): -1710.8097896591