Molecule SMILES: c1nc2c(o1)nc([nH]2)N
Rotational constants A, B, C (GHz): 5.4714, 1.34402, 1.08121
Dipole moment mu (Debye): 3.2112
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1014.7049
Zero-point vibrational energy (Hartree): 0.093107
Internal energy at 0 K (Hartree): -448.960468
Internal energy at 298.15 K (Hartree): -448.953744
Enthalpy at 298.15 K (Hartree): -448.9528
Free energy at 298.15 K (Hartree): -448.991406
Heat capacity at 298.15 K (cal/mol K): 25.823
Atomization energy at 0 K (kcal/mol): -1363.115837885
Atomization energy at 298.15 K (kcal/mol): -1370.450163077
Atomization enthalpy at 298.15 K (kcal/mol): -1377.561095065
Atomization free energy at 298.15 K (kcal/mol): -1272.15527079