Molecule SMILES: C1CC2COC3C1C3O2
Rotational constants A, B, C (GHz): 2.21608, 2.20085, 1.894
Dipole moment mu (Debye): 0.6968
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 878.834
Zero-point vibrational energy (Hartree): 0.163418
Internal energy at 0 K (Hartree): -423.012662
Internal energy at 298.15 K (Hartree): -423.006064
Enthalpy at 298.15 K (Hartree): -423.00512
Free energy at 298.15 K (Hartree): -423.043329
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1853.26625533
Atomization energy at 298.15 K (kcal/mol): -1866.012845647
Atomization enthalpy at 298.15 K (kcal/mol): -1876.681753665
Atomization free energy at 298.15 K (kcal/mol): -1722.9991519841