Molecule SMILES: O=C1CC2OCC2O1
Rotational constants A, B, C (GHz): 4.5157, 1.87131, 1.58072
Dipole moment mu (Debye): 3.6259
Isotropic polarizability alpha (Bohr^3): 56.9
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 793.0574
Zero-point vibrational energy (Hartree): 0.108592
Internal energy at 0 K (Hartree): -419.701724
Internal energy at 298.15 K (Hartree): -419.695536
Enthalpy at 298.15 K (Hartree): -419.694592
Free energy at 298.15 K (Hartree): -419.73245
Heat capacity at 298.15 K (cal/mol K): 23.187
Atomization energy at 0 K (kcal/mol): -1426.0072999011
Atomization energy at 298.15 K (kcal/mol): -1434.5671501701
Atomization enthalpy at 298.15 K (kcal/mol): -1442.271705672
Atomization free energy at 298.15 K (kcal/mol): -1331.390237863