Molecule SMILES: C1C2CC3OCCC13O2
Rotational constants A, B, C (GHz): 3.16438, 1.77019, 1.44652
Dipole moment mu (Debye): 0.9482
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 946.3825
Zero-point vibrational energy (Hartree): 0.16222
Internal energy at 0 K (Hartree): -422.995049
Internal energy at 298.15 K (Hartree): -422.98826
Enthalpy at 298.15 K (Hartree): -422.987316
Free energy at 298.15 K (Hartree): -423.026185
Heat capacity at 298.15 K (cal/mol K): 28.001
Atomization energy at 0 K (kcal/mol): -1842.2139393131
Atomization energy at 298.15 K (kcal/mol): -1854.8406754111
Atomization enthalpy at 298.15 K (kcal/mol): -1865.5095834291
Atomization free energy at 298.15 K (kcal/mol): -1712.241137688