Molecule SMILES: Cn1ccc2c1cco2
Rotational constants A, B, C (GHz): 3.39111, 1.66255, 1.12351
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1033.37
Zero-point vibrational energy (Hartree): 0.12672
Internal energy at 0 K (Hartree): -400.784033
Internal energy at 298.15 K (Hartree): -400.77666
Enthalpy at 298.15 K (Hartree): -400.775716
Free energy at 298.15 K (Hartree): -400.816594
Heat capacity at 298.15 K (cal/mol K): 27.947
Atomization energy at 0 K (kcal/mol): -1698.2138015021
Atomization energy at 298.15 K (kcal/mol): -1707.8084141121
Atomization enthalpy at 298.15 K (kcal/mol): -1716.698334115
Atomization free energy at 298.15 K (kcal/mol): -1589.139559613