Molecule SMILES: OC1C2OCC(=O)C12
Rotational constants A, B, C (GHz): 3.32739, 2.06613, 1.78266
Dipole moment mu (Debye): 2.792
Isotropic polarizability alpha (Bohr^3): 57.33
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 768.4236
Zero-point vibrational energy (Hartree): 0.106935
Internal energy at 0 K (Hartree): -419.666719
Internal energy at 298.15 K (Hartree): -419.659905
Enthalpy at 298.15 K (Hartree): -419.658961
Free energy at 298.15 K (Hartree): -419.697912
Heat capacity at 298.15 K (cal/mol K): 25.528
Atomization energy at 0 K (kcal/mol): -1404.0413473561
Atomization energy at 298.15 K (kcal/mol): -1412.208376991
Atomization enthalpy at 298.15 K (kcal/mol): -1419.912932493
Atomization free energy at 298.15 K (kcal/mol): -1309.717332021