Molecule SMILES: c1cnc(=O)nc(n1)N
Rotational constants A, B, C (GHz): 2.71976, 1.77149, 1.22824
Dipole moment mu (Debye): 5.5958
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1464
Electronic spatial extent r2 (Bohr^2): 961.9785
Zero-point vibrational energy (Hartree): 0.090971
Internal energy at 0 K (Hartree): -448.961052
Internal energy at 298.15 K (Hartree): -448.953821
Enthalpy at 298.15 K (Hartree): -448.952877
Free energy at 298.15 K (Hartree): -448.992717
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1363.482303141
Atomization energy at 298.15 K (kcal/mol): -1370.49848127
Atomization enthalpy at 298.15 K (kcal/mol): -1377.609413258
Atomization free energy at 298.15 K (kcal/mol): -1272.977935089