Molecule SMILES: O=C1CCC2OCC1O2
Rotational constants A, B, C (GHz): 2.71386, 1.78069, 1.44192
Dipole moment mu (Debye): 1.7792
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 937.7692
Zero-point vibrational energy (Hartree): 0.138141
Internal energy at 0 K (Hartree): -458.993066
Internal energy at 298.15 K (Hartree): -458.985995
Enthalpy at 298.15 K (Hartree): -458.985051
Free energy at 298.15 K (Hartree): -459.02475
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1704.6363561171
Atomization energy at 298.15 K (kcal/mol): -1715.30840168
Atomization enthalpy at 298.15 K (kcal/mol): -1724.791317688
Atomization free energy at 298.15 K (kcal/mol): -1588.122367524