Molecule SMILES: O=C1CCC2OCC2O1
Rotational constants A, B, C (GHz): 3.09259, 1.51607, 1.2355
Dipole moment mu (Debye): 3.1715
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1015.782
Zero-point vibrational energy (Hartree): 0.137759
Internal energy at 0 K (Hartree): -458.988316
Internal energy at 298.15 K (Hartree): -458.981054
Enthalpy at 298.15 K (Hartree): -458.98011
Free energy at 298.15 K (Hartree): -459.020435
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1701.6556883671
Atomization energy at 298.15 K (kcal/mol): -1712.207879711
Atomization enthalpy at 298.15 K (kcal/mol): -1721.6907957191
Atomization free energy at 298.15 K (kcal/mol): -1585.4146661891