Molecule SMILES: c1c(cc(cc1O)O)N
Rotational constants A, B, C (GHz): 1.82849, 1.82271, 0.91355
Dipole moment mu (Debye): 1.3302
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1203.4053
Zero-point vibrational energy (Hartree): 0.125425
Internal energy at 0 K (Hartree): -437.955904
Internal energy at 298.15 K (Hartree): -437.947778
Enthalpy at 298.15 K (Hartree): -437.946834
Free energy at 298.15 K (Hartree): -437.987929
Heat capacity at 298.15 K (cal/mol K): 32.582
Atomization energy at 0 K (kcal/mol): -1669.388548078
Atomization energy at 298.15 K (kcal/mol): -1678.510018902
Atomization enthalpy at 298.15 K (kcal/mol): -1687.3999389051
Atomization free energy at 298.15 K (kcal/mol): -1559.721937693