Molecule SMILES: c1cc2cnnn2nc1
Rotational constants A, B, C (GHz): 4.14807, 1.77874, 1.24491
Dipole moment mu (Debye): 5.9366
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 902.2606
Zero-point vibrational energy (Hartree): 0.093628
Internal energy at 0 K (Hartree): -411.796889
Internal energy at 298.15 K (Hartree): -411.791245
Enthalpy at 298.15 K (Hartree): -411.790301
Free energy at 298.15 K (Hartree): -411.826855
Heat capacity at 298.15 K (cal/mol K): 22.537
Atomization energy at 0 K (kcal/mol): -1397.1443959371
Atomization energy at 298.15 K (kcal/mol): -1405.1570583581
Atomization enthalpy at 298.15 K (kcal/mol): -1412.267990346
Atomization free energy at 298.15 K (kcal/mol): -1305.8299137661