Molecule SMILES: c1cnn2cncc2n1
Rotational constants A, B, C (GHz): 4.11854, 1.8065, 1.25571
Dipole moment mu (Debye): 2.9848
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1425
Electronic spatial extent r2 (Bohr^2): 895.0754
Zero-point vibrational energy (Hartree): 0.093769
Internal energy at 0 K (Hartree): -411.821631
Internal energy at 298.15 K (Hartree): -411.815958
Enthalpy at 298.15 K (Hartree): -411.815014
Free energy at 298.15 K (Hartree): -411.851612
Heat capacity at 298.15 K (cal/mol K): 22.64
Atomization energy at 0 K (kcal/mol): -1412.670223615
Atomization energy at 298.15 K (kcal/mol): -1420.6646882751
Atomization enthalpy at 298.15 K (kcal/mol): -1427.775620263
Atomization free energy at 298.15 K (kcal/mol): -1321.365154079