Molecule SMILES: OC1C2OCOC2C1=O
Rotational constants A, B, C (GHz): 2.46176, 1.83665, 1.35609
Dipole moment mu (Debye): 2.509
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1811
Electronic spatial extent r2 (Bohr^2): 938.954
Zero-point vibrational energy (Hartree): 0.112413
Internal energy at 0 K (Hartree): -494.88164
Internal energy at 298.15 K (Hartree): -494.874017
Enthalpy at 298.15 K (Hartree): -494.873073
Free energy at 298.15 K (Hartree): -494.914341
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1498.3823054341
Atomization energy at 298.15 K (kcal/mol): -1506.930233032
Atomization enthalpy at 298.15 K (kcal/mol): -1515.22715703
Atomization free energy at 298.15 K (kcal/mol): -1395.621431594