Molecule SMILES: c1cnnc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.01907, 1.3336, 1.00134
Dipole moment mu (Debye): 2.6739
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 1081.5474
Zero-point vibrational energy (Hartree): 0.090861
Internal energy at 0 K (Hartree): -448.962983
Internal energy at 298.15 K (Hartree): -448.955621
Enthalpy at 298.15 K (Hartree): -448.954677
Free energy at 298.15 K (Hartree): -448.995392
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1364.69402302
Atomization energy at 298.15 K (kcal/mol): -1371.62799747
Atomization enthalpy at 298.15 K (kcal/mol): -1378.738929458
Atomization free energy at 298.15 K (kcal/mol): -1274.656521664