Molecule SMILES: O=C1CC2(CO2)C11CO1
Rotational constants A, B, C (GHz): 2.51784, 1.66369, 1.17212
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1027.0943
Zero-point vibrational energy (Hartree): 0.110211
Internal energy at 0 K (Hartree): -457.712416
Internal energy at 298.15 K (Hartree): -457.704613
Enthalpy at 298.15 K (Hartree): -457.703669
Free energy at 298.15 K (Hartree): -457.744991
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1528.8685751811
Atomization energy at 298.15 K (kcal/mol): -1537.304178668
Atomization enthalpy at 298.15 K (kcal/mol): -1545.601102666
Atomization free energy at 298.15 K (kcal/mol): -1426.2846588791