Molecule SMILES: c1(c(c([nH]c1N)O)O)O
Rotational constants A, B, C (GHz): 2.3286, 1.57911, 0.94868
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.1673
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1151.1478
Zero-point vibrational energy (Hartree): 0.111751
Internal energy at 0 K (Hartree): -491.087388
Internal energy at 298.15 K (Hartree): -491.07787
Enthalpy at 298.15 K (Hartree): -491.076926
Free energy at 298.15 K (Hartree): -491.120967
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1466.615917327
Atomization energy at 298.15 K (kcal/mol): -1473.9740878611
Atomization enthalpy at 298.15 K (kcal/mol): -1482.271011859
Atomization free energy at 298.15 K (kcal/mol): -1364.045806223