Molecule SMILES: O=C1CC2OCC1O2
Rotational constants A, B, C (GHz): 3.78794, 2.18861, 1.95984
Dipole moment mu (Debye): 1.1208
Isotropic polarizability alpha (Bohr^3): 55.89
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 716.1579
Zero-point vibrational energy (Hartree): 0.108872
Internal energy at 0 K (Hartree): -419.693533
Internal energy at 298.15 K (Hartree): -419.687655
Enthalpy at 298.15 K (Hartree): -419.686711
Free energy at 298.15 K (Hartree): -419.723565
Heat capacity at 298.15 K (cal/mol K): 22.949
Atomization energy at 0 K (kcal/mol): -1420.8673736821
Atomization energy at 298.15 K (kcal/mol): -1429.6217517411
Atomization enthalpy at 298.15 K (kcal/mol): -1437.326307243
Atomization free energy at 298.15 K (kcal/mol): -1325.8148203981