Molecule SMILES: OC1C(O)C11OCC1=O
Rotational constants A, B, C (GHz): 2.81346, 1.27473, 1.19867
Dipole moment mu (Debye): 1.8598
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1075.5278
Zero-point vibrational energy (Hartree): 0.110194
Internal energy at 0 K (Hartree): -494.855392
Internal energy at 298.15 K (Hartree): -494.847074
Enthalpy at 298.15 K (Hartree): -494.84613
Free energy at 298.15 K (Hartree): -494.888539
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1481.9114492021
Atomization energy at 298.15 K (kcal/mol): -1490.023258045
Atomization enthalpy at 298.15 K (kcal/mol): -1498.320182043
Atomization free energy at 298.15 K (kcal/mol): -1379.430444376