Molecule SMILES: C1OC2C1CC1CC2O1
Rotational constants A, B, C (GHz): 3.06238, 1.79485, 1.504
Dipole moment mu (Debye): 2.9241
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 932.8767
Zero-point vibrational energy (Hartree): 0.162683
Internal energy at 0 K (Hartree): -422.998105
Internal energy at 298.15 K (Hartree): -422.991474
Enthalpy at 298.15 K (Hartree): -422.99053
Free energy at 298.15 K (Hartree): -423.028946
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1844.1316068171
Atomization energy at 298.15 K (kcal/mol): -1856.857489337
Atomization enthalpy at 298.15 K (kcal/mol): -1867.526397355
Atomization free energy at 298.15 K (kcal/mol): -1713.9736900371