Molecule SMILES: OCC12C(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.25996, 1.51338, 1.13797
Dipole moment mu (Debye): 2.3344
Isotropic polarizability alpha (Bohr^3): 61.23
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1077.965
Zero-point vibrational energy (Hartree): 0.111146
Internal energy at 0 K (Hartree): -494.876367
Internal energy at 298.15 K (Hartree): -494.868004
Enthalpy at 298.15 K (Hartree): -494.86706
Free energy at 298.15 K (Hartree): -494.909958
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1495.0734504771
Atomization energy at 298.15 K (kcal/mol): -1503.157021415
Atomization enthalpy at 298.15 K (kcal/mol): -1511.453945413
Atomization free energy at 298.15 K (kcal/mol): -1392.871059647