Molecule SMILES: O=C1CC2OCCC2O1
Rotational constants A, B, C (GHz): 3.19879, 1.468, 1.26941
Dipole moment mu (Debye): 3.7388
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1014.6114
Zero-point vibrational energy (Hartree): 0.138317
Internal energy at 0 K (Hartree): -459.021237
Internal energy at 298.15 K (Hartree): -459.014094
Enthalpy at 298.15 K (Hartree): -459.01315
Free energy at 298.15 K (Hartree): -459.053448
Heat capacity at 298.15 K (cal/mol K): 27.318
Atomization energy at 0 K (kcal/mol): -1722.3139121561
Atomization energy at 298.15 K (kcal/mol): -1732.940777071
Atomization enthalpy at 298.15 K (kcal/mol): -1742.423693079
Atomization free energy at 298.15 K (kcal/mol): -1606.130620806