Molecule SMILES: c1c(nc(nc1O)O)N
Rotational constants A, B, C (GHz): 2.07276, 1.86894, 0.98316
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1104.7507
Zero-point vibrational energy (Hartree): 0.1038
Internal energy at 0 K (Hartree): -470.100565
Internal energy at 298.15 K (Hartree): -470.09317
Enthalpy at 298.15 K (Hartree): -470.092225
Free energy at 298.15 K (Hartree): -470.132155
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1462.9562848391
Atomization energy at 298.15 K (kcal/mol): -1470.758104236
Atomization enthalpy at 298.15 K (kcal/mol): -1478.46140472
Atomization free energy at 298.15 K (kcal/mol): -1365.771455973