Molecule SMILES: Cn1cnn2c1nnn2
Rotational constants A, B, C (GHz): 3.59461, 1.79676, 1.2071
Dipole moment mu (Debye): 7.563
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 933.4497
Zero-point vibrational energy (Hartree): 0.092081
Internal energy at 0 K (Hartree): -445.066046
Internal energy at 298.15 K (Hartree): -445.059305
Enthalpy at 298.15 K (Hartree): -445.058361
Free energy at 298.15 K (Hartree): -445.097809
Heat capacity at 298.15 K (cal/mol K): 24.151
Atomization energy at 0 K (kcal/mol): -1268.491873248
Atomization energy at 298.15 K (kcal/mol): -1275.814903278
Atomization enthalpy at 298.15 K (kcal/mol): -1282.925835266
Atomization free energy at 298.15 K (kcal/mol): -1177.688810912