Molecule SMILES: OC1C2CC11OCCC21
Rotational constants A, B, C (GHz): 2.96195, 1.54055, 1.41411
Dipole moment mu (Debye): 2.7222
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1004.7988
Zero-point vibrational energy (Hartree): 0.160983
Internal energy at 0 K (Hartree): -422.94737
Internal energy at 298.15 K (Hartree): -422.939964
Enthalpy at 298.15 K (Hartree): -422.93902
Free energy at 298.15 K (Hartree): -422.979178
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1812.294937702
Atomization energy at 298.15 K (kcal/mol): -1824.5345007471
Atomization enthalpy at 298.15 K (kcal/mol): -1835.203408765
Atomization free energy at 298.15 K (kcal/mol): -1682.743822125