Molecule SMILES: CC1=CC2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.43474, 1.82822, 1.43088
Dipole moment mu (Debye): 2.4466
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 990.1276
Zero-point vibrational energy (Hartree): 0.159872
Internal energy at 0 K (Hartree): -423.027458
Internal energy at 298.15 K (Hartree): -423.019514
Enthalpy at 298.15 K (Hartree): -423.01857
Free energy at 298.15 K (Hartree): -423.059346
Heat capacity at 298.15 K (cal/mol K): 31.893
Atomization energy at 0 K (kcal/mol): -1862.5508784941
Atomization energy at 298.15 K (kcal/mol): -1874.4528416971
Atomization enthalpy at 298.15 K (kcal/mol): -1885.1217497151
Atomization free energy at 298.15 K (kcal/mol): -1733.0499636371