Molecule SMILES: CC1OC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.71682, 1.86421, 1.75793
Dipole moment mu (Debye): 2.019
Isotropic polarizability alpha (Bohr^3): 59.97
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 818.5622
Zero-point vibrational energy (Hartree): 0.130029
Internal energy at 0 K (Hartree): -420.84707
Internal energy at 298.15 K (Hartree): -420.839863
Enthalpy at 298.15 K (Hartree): -420.838919
Free energy at 298.15 K (Hartree): -420.878425
Heat capacity at 298.15 K (cal/mol K): 27.511
Atomization energy at 0 K (kcal/mol): -1516.870603101
Atomization energy at 298.15 K (kcal/mol): -1526.5681271871
Atomization enthalpy at 298.15 K (kcal/mol): -1535.458674699
Atomization free energy at 298.15 K (kcal/mol): -1409.2772824521