Molecule SMILES: c1(c(nc([nH]1)N)O)N
Rotational constants A, B, C (GHz): 3.6238, 1.81534, 1.22009
Dipole moment mu (Debye): 1.9246
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.1721
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 927.2951
Zero-point vibrational energy (Hartree): 0.10918
Internal energy at 0 K (Hartree): -412.071537
Internal energy at 298.15 K (Hartree): -412.06359
Enthalpy at 298.15 K (Hartree): -412.062645
Free energy at 298.15 K (Hartree): -412.103296
Heat capacity at 298.15 K (cal/mol K): 29.523
Atomization energy at 0 K (kcal/mol): -1336.31806604
Atomization energy at 298.15 K (kcal/mol): -1343.77287296
Atomization enthalpy at 298.15 K (kcal/mol): -1351.476800953
Atomization free energy at 298.15 K (kcal/mol): -1241.628840467