Molecule SMILES: O=CC1=CCC2(CO2)C1
Rotational constants A, B, C (GHz): 3.87521, 1.04924, 0.88798
Dipole moment mu (Debye): 3.5723
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1279.9865
Zero-point vibrational energy (Hartree): 0.135184
Internal energy at 0 K (Hartree): -421.83325
Internal energy at 298.15 K (Hartree): -421.82525
Enthalpy at 298.15 K (Hartree): -421.824306
Free energy at 298.15 K (Hartree): -421.866399
Heat capacity at 298.15 K (cal/mol K): 29.88
Atomization energy at 0 K (kcal/mol): -1741.0262305361
Atomization energy at 298.15 K (kcal/mol): -1751.115947747
Atomization enthalpy at 298.15 K (kcal/mol): -1760.598863755
Atomization free energy at 298.15 K (kcal/mol): -1625.6875663001