Molecule SMILES: c1c(c(c([nH]1)O)O)N
Rotational constants A, B, C (GHz): 3.37119, 2.01294, 1.26699
Dipole moment mu (Debye): 0.5588
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.1651
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 889.7387
Zero-point vibrational energy (Hartree): 0.107183
Internal energy at 0 K (Hartree): -415.871388
Internal energy at 298.15 K (Hartree): -415.863026
Enthalpy at 298.15 K (Hartree): -415.862081
Free energy at 298.15 K (Hartree): -415.903602
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1371.597877038
Atomization energy at 298.15 K (kcal/mol): -1378.792895232
Atomization enthalpy at 298.15 K (kcal/mol): -1386.496823225
Atomization free energy at 298.15 K (kcal/mol): -1277.554358226