Molecule SMILES: O=C1COC1C1CCO1
Rotational constants A, B, C (GHz): 3.25834, 1.26667, 1.15794
Dipole moment mu (Debye): 2.4957
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1105.8477
Zero-point vibrational energy (Hartree): 0.135046
Internal energy at 0 K (Hartree): -458.932893
Internal energy at 298.15 K (Hartree): -458.92474
Enthalpy at 298.15 K (Hartree): -458.923796
Free energy at 298.15 K (Hartree): -458.96668
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1666.8772570601
Atomization energy at 298.15 K (kcal/mol): -1676.870337885
Atomization enthalpy at 298.15 K (kcal/mol): -1686.353253893
Atomization free energy at 298.15 K (kcal/mol): -1551.682919894