Molecule SMILES: OCC12OC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.7382, 1.32696, 1.06895
Dipole moment mu (Debye): 4.1782
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1113.6761
Zero-point vibrational energy (Hartree): 0.110715
Internal energy at 0 K (Hartree): -494.877366
Internal energy at 298.15 K (Hartree): -494.868877
Enthalpy at 298.15 K (Hartree): -494.867932
Free energy at 298.15 K (Hartree): -494.910839
Heat capacity at 298.15 K (cal/mol K): 30.898
Atomization energy at 0 K (kcal/mol): -1495.7003319681
Atomization energy at 298.15 K (kcal/mol): -1503.704836772
Atomization enthalpy at 298.15 K (kcal/mol): -1512.001133261
Atomization free energy at 298.15 K (kcal/mol): -1393.4238950761