Molecule SMILES: OC1C(O)C11CC(=O)C1
Rotational constants A, B, C (GHz): 3.31822, 1.04348, 1.00713
Dipole moment mu (Debye): 4.0794
Isotropic polarizability alpha (Bohr^3): 69.78
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1221.882
Zero-point vibrational energy (Hartree): 0.1333
Internal energy at 0 K (Hartree): -458.937709
Internal energy at 298.15 K (Hartree): -458.928969
Enthalpy at 298.15 K (Hartree): -458.928025
Free energy at 298.15 K (Hartree): -458.971487
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1669.8993404041
Atomization energy at 298.15 K (kcal/mol): -1679.524073446
Atomization enthalpy at 298.15 K (kcal/mol): -1689.006989454
Atomization free energy at 298.15 K (kcal/mol): -1554.6993556571