Molecule SMILES: c1cc(c(c(c1)O)N)O
Rotational constants A, B, C (GHz): 2.30026, 1.84537, 1.02945
Dipole moment mu (Debye): 2.8389
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1090.3183
Zero-point vibrational energy (Hartree): 0.126067
Internal energy at 0 K (Hartree): -437.955019
Internal energy at 298.15 K (Hartree): -437.94692
Enthalpy at 298.15 K (Hartree): -437.945976
Free energy at 298.15 K (Hartree): -437.987827
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1668.833202613
Atomization energy at 298.15 K (kcal/mol): -1677.97161618
Atomization enthalpy at 298.15 K (kcal/mol): -1686.861536183
Atomization free energy at 298.15 K (kcal/mol): -1559.657931775