Molecule SMILES: O=C1C=CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.20504, 1.53945, 1.11687
Dipole moment mu (Debye): 4.8269
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.1028
HOMO-LUMO gap (Hartree): 0.1381
Electronic spatial extent r2 (Bohr^2): 1009.5511
Zero-point vibrational energy (Hartree): 0.088526
Internal energy at 0 K (Hartree): -456.568944
Internal energy at 298.15 K (Hartree): -456.561697
Enthalpy at 298.15 K (Hartree): -456.560753
Free energy at 298.15 K (Hartree): -456.600944
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1439.1812238471
Atomization energy at 298.15 K (kcal/mol): -1446.18861685
Atomization enthalpy at 298.15 K (kcal/mol): -1453.299548838
Atomization free energy at 298.15 K (kcal/mol): -1349.6074516421