Molecule SMILES: OC1C=CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.08208, 1.47546, 1.10503
Dipole moment mu (Debye): 3.3069
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1056.3745
Zero-point vibrational energy (Hartree): 0.111367
Internal energy at 0 K (Hartree): -457.752346
Internal energy at 298.15 K (Hartree): -457.744356
Enthalpy at 298.15 K (Hartree): -457.743412
Free energy at 298.15 K (Hartree): -457.785305
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1553.9250095511
Atomization energy at 298.15 K (kcal/mol): -1562.2432688551
Atomization enthalpy at 298.15 K (kcal/mol): -1570.540192853
Atomization free energy at 298.15 K (kcal/mol): -1451.5820567051