Molecule SMILES: OC1C(O)C11CC(=O)O1
Rotational constants A, B, C (GHz): 3.52207, 1.08209, 1.0226
Dipole moment mu (Debye): 4.7379
Isotropic polarizability alpha (Bohr^3): 62.24
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1167.6157
Zero-point vibrational energy (Hartree): 0.110643
Internal energy at 0 K (Hartree): -494.886223
Internal energy at 298.15 K (Hartree): -494.877943
Enthalpy at 298.15 K (Hartree): -494.876999
Free energy at 298.15 K (Hartree): -494.91926
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1501.2581791811
Atomization energy at 298.15 K (kcal/mol): -1509.3938333661
Atomization enthalpy at 298.15 K (kcal/mol): -1517.690757364
Atomization free energy at 298.15 K (kcal/mol): -1398.7081483651