Molecule SMILES: c1c(c(nc(n1)N)O)O
Rotational constants A, B, C (GHz): 3.2548, 1.4378, 0.99788
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2024
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1092.8485
Zero-point vibrational energy (Hartree): 0.103075
Internal energy at 0 K (Hartree): -470.080497
Internal energy at 298.15 K (Hartree): -470.072867
Enthalpy at 298.15 K (Hartree): -470.071923
Free energy at 298.15 K (Hartree): -470.112213
Heat capacity at 298.15 K (cal/mol K): 29.764
Atomization energy at 0 K (kcal/mol): -1450.363434227
Atomization energy at 298.15 K (kcal/mol): -1458.017789009
Atomization enthalpy at 298.15 K (kcal/mol): -1465.721717002
Atomization free energy at 298.15 K (kcal/mol): -1353.257671495