Molecule SMILES: c1ccc(=O)cc(c1)O
Rotational constants A, B, C (GHz): 2.36323, 1.64192, 0.96881
Dipole moment mu (Debye): 3.5816
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1133.8047
Zero-point vibrational energy (Hartree): 0.114682
Internal energy at 0 K (Hartree): -420.677445
Internal energy at 298.15 K (Hartree): -420.670143
Enthalpy at 298.15 K (Hartree): -420.669199
Free energy at 298.15 K (Hartree): -420.709424
Heat capacity at 298.15 K (cal/mol K): 28.234
Atomization energy at 0 K (kcal/mol): -1643.599810705
Atomization energy at 298.15 K (kcal/mol): -1652.3504237101
Atomization enthalpy at 298.15 K (kcal/mol): -1660.647347708
Atomization free energy at 298.15 K (kcal/mol): -1540.8979227111