Molecule SMILES: c1ccc(c(=O)cc1)O
Rotational constants A, B, C (GHz): 2.67875, 1.6564, 1.02351
Dipole moment mu (Debye): 4.7533
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1533
Electronic spatial extent r2 (Bohr^2): 1087.7383
Zero-point vibrational energy (Hartree): 0.11483
Internal energy at 0 K (Hartree): -420.674334
Internal energy at 298.15 K (Hartree): -420.667113
Enthalpy at 298.15 K (Hartree): -420.666169
Free energy at 298.15 K (Hartree): -420.706223
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1641.6476302061
Atomization energy at 298.15 K (kcal/mol): -1650.44907144
Atomization enthalpy at 298.15 K (kcal/mol): -1658.745995438
Atomization free energy at 298.15 K (kcal/mol): -1538.8892664021