Molecule SMILES: c1c(c(c(nn1)O)N)O
Rotational constants A, B, C (GHz): 2.42075, 1.87923, 1.05879
Dipole moment mu (Debye): 3.6518
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1033.5117
Zero-point vibrational energy (Hartree): 0.102348
Internal energy at 0 K (Hartree): -470.035376
Internal energy at 298.15 K (Hartree): -470.027699
Enthalpy at 298.15 K (Hartree): -470.026755
Free energy at 298.15 K (Hartree): -470.067081
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1422.049600638
Atomization energy at 298.15 K (kcal/mol): -1429.674462497
Atomization enthalpy at 298.15 K (kcal/mol): -1437.37839049
Atomization free energy at 298.15 K (kcal/mol): -1324.936935307