Molecule SMILES: O=C1C2CC(O2)C11CO1
Rotational constants A, B, C (GHz): 2.66661, 1.86434, 1.42655
Dipole moment mu (Debye): 4.0619
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 916.6111
Zero-point vibrational energy (Hartree): 0.112703
Internal energy at 0 K (Hartree): -457.715619
Internal energy at 298.15 K (Hartree): -457.708739
Enthalpy at 298.15 K (Hartree): -457.707795
Free energy at 298.15 K (Hartree): -457.746939
Heat capacity at 298.15 K (cal/mol K): 26.715
Atomization energy at 0 K (kcal/mol): -1530.8784865081
Atomization energy at 298.15 K (kcal/mol): -1539.8932808021
Atomization enthalpy at 298.15 K (kcal/mol): -1548.1902048
Atomization free energy at 298.15 K (kcal/mol): -1427.5070464111