Molecule SMILES: CNc1c(c([nH]n1)N)N
Rotational constants A, B, C (GHz): 3.23871, 1.2179, 0.89817
Dipole moment mu (Debye): 2.3417
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1283.0814
Zero-point vibrational energy (Hartree): 0.149335
Internal energy at 0 K (Hartree): -431.447801
Internal energy at 298.15 K (Hartree): -431.43788
Enthalpy at 298.15 K (Hartree): -431.436935
Free energy at 298.15 K (Hartree): -431.482451
Heat capacity at 298.15 K (cal/mol K): 35.503
Atomization energy at 0 K (kcal/mol): -1655.965503059
Atomization energy at 298.15 K (kcal/mol): -1665.736445698
Atomization enthalpy at 298.15 K (kcal/mol): -1675.811730202
Atomization free energy at 298.15 K (kcal/mol): -1533.8547616951