Molecule SMILES: c1ncnc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.13034, 1.3131, 0.99635
Dipole moment mu (Debye): 3.5157
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.1774
Electronic spatial extent r2 (Bohr^2): 1082.984
Zero-point vibrational energy (Hartree): 0.091866
Internal energy at 0 K (Hartree): -449.003079
Internal energy at 298.15 K (Hartree): -448.995764
Enthalpy at 298.15 K (Hartree): -448.99482
Free energy at 298.15 K (Hartree): -449.035467
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1389.854623884
Atomization energy at 298.15 K (kcal/mol): -1396.818091257
Atomization enthalpy at 298.15 K (kcal/mol): -1403.929023245
Atomization free energy at 298.15 K (kcal/mol): -1299.803944839