Molecule SMILES: c1nc(c(o1)C(=N)N)N
Rotational constants A, B, C (GHz): 2.77783, 1.60257, 1.01768
Dipole moment mu (Debye): 2.3669
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1091.1634
Zero-point vibrational energy (Hartree): 0.114977
Internal energy at 0 K (Hartree): -450.173242
Internal energy at 298.15 K (Hartree): -450.165242
Enthalpy at 298.15 K (Hartree): -450.164298
Free energy at 298.15 K (Hartree): -450.205613
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1496.290817937
Atomization energy at 298.15 K (kcal/mol): -1504.601547133
Atomization enthalpy at 298.15 K (kcal/mol): -1512.898471131
Atomization free energy at 298.15 K (kcal/mol): -1392.858509467