Molecule SMILES: c1cc(c(cc1N)O)O
Rotational constants A, B, C (GHz): 3.18882, 1.32427, 0.93663
Dipole moment mu (Debye): 2.1694
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1182.6629
Zero-point vibrational energy (Hartree): 0.12525
Internal energy at 0 K (Hartree): -437.953284
Internal energy at 298.15 K (Hartree): -437.944912
Enthalpy at 298.15 K (Hartree): -437.943967
Free energy at 298.15 K (Hartree): -437.985743
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1667.744474498
Atomization energy at 298.15 K (kcal/mol): -1676.711578108
Atomization enthalpy at 298.15 K (kcal/mol): -1685.600870602
Atomization free energy at 298.15 K (kcal/mol): -1558.350203019