Molecule SMILES: OC1CC11COC2CC12
Rotational constants A, B, C (GHz): 3.21568, 1.28689, 1.19699
Dipole moment mu (Debye): 2.5133
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1108.209
Zero-point vibrational energy (Hartree): 0.159599
Internal energy at 0 K (Hartree): -422.986436
Internal energy at 298.15 K (Hartree): -422.978463
Enthalpy at 298.15 K (Hartree): -422.977519
Free energy at 298.15 K (Hartree): -423.018817
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1836.8092042961
Atomization energy at 298.15 K (kcal/mol): -1848.6929697381
Atomization enthalpy at 298.15 K (kcal/mol): -1859.361877756
Atomization free energy at 298.15 K (kcal/mol): -1707.6176513761