Molecule SMILES: c1cc(c(cc1O)N)O
Rotational constants A, B, C (GHz): 3.15146, 1.32398, 0.93317
Dipole moment mu (Debye): 1.6805
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.1806
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1180.3544
Zero-point vibrational energy (Hartree): 0.125324
Internal energy at 0 K (Hartree): -437.952049
Internal energy at 298.15 K (Hartree): -437.943809
Enthalpy at 298.15 K (Hartree): -437.942865
Free energy at 298.15 K (Hartree): -437.98416
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1666.969500883
Atomization energy at 298.15 K (kcal/mol): -1676.019435681
Atomization enthalpy at 298.15 K (kcal/mol): -1684.909355684
Atomization free energy at 298.15 K (kcal/mol): -1557.356856272