Molecule SMILES: CNc1nc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.53484, 1.15298, 0.88573
Dipole moment mu (Debye): 2.7256
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1314.9711
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -431.475107
Internal energy at 298.15 K (Hartree): -431.465593
Enthalpy at 298.15 K (Hartree): -431.464649
Free energy at 298.15 K (Hartree): -431.509615
Heat capacity at 298.15 K (cal/mol K): 33.715
Atomization energy at 0 K (kcal/mol): -1673.100263813
Atomization energy at 298.15 K (kcal/mol): -1683.126602615
Atomization enthalpy at 298.15 K (kcal/mol): -1693.202514628
Atomization free energy at 298.15 K (kcal/mol): -1550.900416171