Molecule SMILES: c1c(nc(c(n1)O)N)N
Rotational constants A, B, C (GHz): 3.18315, 1.44451, 0.99516
Dipole moment mu (Debye): 0.6529
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1114.8973
Zero-point vibrational energy (Hartree): 0.115059
Internal energy at 0 K (Hartree): -450.196876
Internal energy at 298.15 K (Hartree): -450.189003
Enthalpy at 298.15 K (Hartree): -450.188059
Free energy at 298.15 K (Hartree): -450.228688
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1511.121365643
Atomization energy at 298.15 K (kcal/mol): -1519.511788482
Atomization enthalpy at 298.15 K (kcal/mol): -1527.80871248
Atomization free energy at 298.15 K (kcal/mol): -1407.338279642