Molecule SMILES: CNc1cc(n(n1)C)N
Rotational constants A, B, C (GHz): 3.548, 1.09247, 0.85306
Dipole moment mu (Debye): 2.7786
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.1773
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1370.7568
Zero-point vibrational energy (Hartree): 0.160473
Internal energy at 0 K (Hartree): -415.400472
Internal energy at 298.15 K (Hartree): -415.390726
Enthalpy at 298.15 K (Hartree): -415.389781
Free energy at 298.15 K (Hartree): -415.435201
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1774.870300942
Atomization energy at 298.15 K (kcal/mol): -1785.640237909
Atomization enthalpy at 298.15 K (kcal/mol): -1796.308518418
Atomization free energy at 298.15 K (kcal/mol): -1646.431758822