Molecule SMILES: c1cc(c(cc1O)O)N
Rotational constants A, B, C (GHz): 3.15733, 1.3207, 0.9322
Dipole moment mu (Debye): 2.399
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1183.2075
Zero-point vibrational energy (Hartree): 0.125338
Internal energy at 0 K (Hartree): -437.95069
Internal energy at 298.15 K (Hartree): -437.942429
Enthalpy at 298.15 K (Hartree): -437.941485
Free energy at 298.15 K (Hartree): -437.982841
Heat capacity at 298.15 K (cal/mol K): 32.574
Atomization energy at 0 K (kcal/mol): -1666.1167161521
Atomization energy at 298.15 K (kcal/mol): -1675.153473261
Atomization enthalpy at 298.15 K (kcal/mol): -1684.043393264
Atomization free energy at 298.15 K (kcal/mol): -1556.529171901