Molecule SMILES: CNc1c(nn(n1)C)N
Rotational constants A, B, C (GHz): 2.34301, 1.45992, 0.91419
Dipole moment mu (Debye): 0.8469
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1275.6645
Zero-point vibrational energy (Hartree): 0.149102
Internal energy at 0 K (Hartree): -431.446114
Internal energy at 298.15 K (Hartree): -431.436579
Enthalpy at 298.15 K (Hartree): -431.435635
Free energy at 298.15 K (Hartree): -431.48076
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1654.906895376
Atomization energy at 298.15 K (kcal/mol): -1664.920056489
Atomization enthalpy at 298.15 K (kcal/mol): -1674.995968502
Atomization free energy at 298.15 K (kcal/mol): -1532.793643976