Molecule SMILES: OC1C2OCC(=O)C12O
Rotational constants A, B, C (GHz): 2.20069, 1.8315, 1.43263
Dipole moment mu (Debye): 2.1893
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 945.9578
Zero-point vibrational energy (Hartree): 0.110472
Internal energy at 0 K (Hartree): -494.88181
Internal energy at 298.15 K (Hartree): -494.873445
Enthalpy at 298.15 K (Hartree): -494.872501
Free energy at 298.15 K (Hartree): -494.914916
Heat capacity at 298.15 K (cal/mol K): 30.677
Atomization energy at 0 K (kcal/mol): -1498.4889819641
Atomization energy at 298.15 K (kcal/mol): -1506.571297884
Atomization enthalpy at 298.15 K (kcal/mol): -1514.868221882
Atomization free energy at 298.15 K (kcal/mol): -1395.982249269