Molecule SMILES: CC1=Cc2c(cco2)C1
Rotational constants A, B, C (GHz): 4.94865, 1.20989, 0.98398
Dipole moment mu (Debye): 1.2992
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1180.1454
Zero-point vibrational energy (Hartree): 0.137383
Internal energy at 0 K (Hartree): -384.730787
Internal energy at 298.15 K (Hartree): -384.723387
Enthalpy at 298.15 K (Hartree): -384.722443
Free energy at 298.15 K (Hartree): -384.762451
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1813.4056286321
Atomization energy at 298.15 K (kcal/mol): -1823.8724787521
Atomization enthalpy at 298.15 K (kcal/mol): -1833.35539476
Atomization free energy at 298.15 K (kcal/mol): -1697.3911372031