Molecule SMILES: c1ccc(c(c1)C=O)O
Rotational constants A, B, C (GHz): 2.61247, 1.5661, 0.97914
Dipole moment mu (Debye): 4.5999
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0573
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 1123.8135
Zero-point vibrational energy (Hartree): 0.114062
Internal energy at 0 K (Hartree): -420.709251
Internal energy at 298.15 K (Hartree): -420.701805
Enthalpy at 298.15 K (Hartree): -420.700861
Free energy at 298.15 K (Hartree): -420.741177
Heat capacity at 298.15 K (cal/mol K): 28.46
Atomization energy at 0 K (kcal/mol): -1663.5583619591
Atomization energy at 298.15 K (kcal/mol): -1672.2186136681
Atomization enthalpy at 298.15 K (kcal/mol): -1680.515537666
Atomization free energy at 298.15 K (kcal/mol): -1560.8232159881