Molecule SMILES: COC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.53571, 1.45173, 1.18779
Dipole moment mu (Debye): 4.428
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1070.7883
Zero-point vibrational energy (Hartree): 0.109939
Internal energy at 0 K (Hartree): -494.863914
Internal energy at 298.15 K (Hartree): -494.855351
Enthalpy at 298.15 K (Hartree): -494.854407
Free energy at 298.15 K (Hartree): -494.897435
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1487.2590809001
Atomization energy at 298.15 K (kcal/mol): -1495.217150038
Atomization enthalpy at 298.15 K (kcal/mol): -1503.514074036
Atomization free energy at 298.15 K (kcal/mol): -1385.01276444