Molecule SMILES: C1OCC11OC2CC1C2
Rotational constants A, B, C (GHz): 3.72397, 1.39004, 1.33347
Dipole moment mu (Debye): 2.6494
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1023.0535
Zero-point vibrational energy (Hartree): 0.161014
Internal energy at 0 K (Hartree): -422.980935
Internal energy at 298.15 K (Hartree): -422.973885
Enthalpy at 298.15 K (Hartree): -422.972941
Free energy at 298.15 K (Hartree): -423.012486
Heat capacity at 298.15 K (cal/mol K): 28.473
Atomization energy at 0 K (kcal/mol): -1833.357277287
Atomization energy at 298.15 K (kcal/mol): -1845.8202335361
Atomization enthalpy at 298.15 K (kcal/mol): -1856.489141554
Atomization free energy at 298.15 K (kcal/mol): -1703.644891897