Molecule SMILES: c1(c(nc([nH]1)O)N)N
Rotational constants A, B, C (GHz): 3.62871, 1.81577, 1.22008
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 924.0532
Zero-point vibrational energy (Hartree): 0.109129
Internal energy at 0 K (Hartree): -412.071908
Internal energy at 298.15 K (Hartree): -412.064012
Enthalpy at 298.15 K (Hartree): -412.063068
Free energy at 298.15 K (Hartree): -412.103591
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1336.550871879
Atomization energy at 298.15 K (kcal/mol): -1344.037681758
Atomization enthalpy at 298.15 K (kcal/mol): -1351.74223726
Atomization free energy at 298.15 K (kcal/mol): -1241.813955622