Molecule SMILES: c1ncnc(=O)c(n1)N
Rotational constants A, B, C (GHz): 2.73082, 1.82753, 1.22163
Dipole moment mu (Debye): 3.7285
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 953.0958
Zero-point vibrational energy (Hartree): 0.091659
Internal energy at 0 K (Hartree): -448.972331
Internal energy at 298.15 K (Hartree): -448.965064
Enthalpy at 298.15 K (Hartree): -448.96412
Free energy at 298.15 K (Hartree): -449.004303
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1370.559977152
Atomization energy at 298.15 K (kcal/mol): -1377.553564957
Atomization enthalpy at 298.15 K (kcal/mol): -1384.664496945
Atomization free energy at 298.15 K (kcal/mol): -1280.248254363