Molecule SMILES: CC1C(O)C11CC(=O)O1
Rotational constants A, B, C (GHz): 3.28367, 1.09217, 1.01215
Dipole moment mu (Debye): 4.931
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1219.4176
Zero-point vibrational energy (Hartree): 0.134021
Internal energy at 0 K (Hartree): -458.967541
Internal energy at 298.15 K (Hartree): -458.958805
Enthalpy at 298.15 K (Hartree): -458.957861
Free energy at 298.15 K (Hartree): -459.00097
Heat capacity at 298.15 K (cal/mol K): 32.356
Atomization energy at 0 K (kcal/mol): -1688.6191888921
Atomization energy at 298.15 K (kcal/mol): -1698.2464319701
Atomization enthalpy at 298.15 K (kcal/mol): -1707.729347978
Atomization free energy at 298.15 K (kcal/mol): -1573.200203504