Molecule SMILES: c1ccc2c(c1)cco2
Rotational constants A, B, C (GHz): 3.9352, 1.6634, 1.16919
Dipole moment mu (Debye): 0.6989
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 980.0255
Zero-point vibrational energy (Hartree): 0.117025
Internal energy at 0 K (Hartree): -383.583333
Internal energy at 298.15 K (Hartree): -383.57737
Enthalpy at 298.15 K (Hartree): -383.576426
Free energy at 298.15 K (Hartree): -383.61345
Heat capacity at 298.15 K (cal/mol K): 24.842
Atomization energy at 0 K (kcal/mol): -1721.21953646
Atomization energy at 298.15 K (kcal/mol): -1730.811011525
Atomization enthalpy at 298.15 K (kcal/mol): -1739.107935523
Atomization free energy at 298.15 K (kcal/mol): -1617.60525038