Molecule SMILES: c1cc(cc(c1)O)C=O
Rotational constants A, B, C (GHz): 3.67956, 1.13715, 0.86869
Dipole moment mu (Debye): 4.0824
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1239.1637
Zero-point vibrational energy (Hartree): 0.113808
Internal energy at 0 K (Hartree): -420.709916
Internal energy at 298.15 K (Hartree): -420.702462
Enthalpy at 298.15 K (Hartree): -420.701518
Free energy at 298.15 K (Hartree): -420.741892
Heat capacity at 298.15 K (cal/mol K): 28.529
Atomization energy at 0 K (kcal/mol): -1663.9756554441
Atomization energy at 298.15 K (kcal/mol): -1672.6308870811
Atomization enthalpy at 298.15 K (kcal/mol): -1680.9278110791
Atomization free energy at 298.15 K (kcal/mol): -1561.2718849231