Molecule SMILES: Cn1c2ncnn2cn1
Rotational constants A, B, C (GHz): 3.63046, 1.7772, 1.20222
Dipole moment mu (Debye): 2.133
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 951.2586
Zero-point vibrational energy (Hartree): 0.10477
Internal energy at 0 K (Hartree): -429.059139
Internal energy at 298.15 K (Hartree): -429.052195
Enthalpy at 298.15 K (Hartree): -429.051251
Free energy at 298.15 K (Hartree): -429.092495
Heat capacity at 298.15 K (cal/mol K): 24.804
Atomization energy at 0 K (kcal/mol): -1412.761839929
Atomization energy at 298.15 K (kcal/mol): -1420.846665885
Atomization enthalpy at 298.15 K (kcal/mol): -1428.550593878
Atomization free energy at 298.15 K (kcal/mol): -1316.581025463