Molecule SMILES: c1cnc2ncnn2c1
Rotational constants A, B, C (GHz): 4.12165, 1.83852, 1.27139
Dipole moment mu (Debye): 4.0227
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 887.9643
Zero-point vibrational energy (Hartree): 0.094681
Internal energy at 0 K (Hartree): -411.850579
Internal energy at 298.15 K (Hartree): -411.845037
Enthalpy at 298.15 K (Hartree): -411.844093
Free energy at 298.15 K (Hartree): -411.880454
Heat capacity at 298.15 K (cal/mol K): 22.072
Atomization energy at 0 K (kcal/mol): -1430.835354147
Atomization energy at 298.15 K (kcal/mol): -1438.912022486
Atomization enthalpy at 298.15 K (kcal/mol): -1446.022954474
Atomization free energy at 298.15 K (kcal/mol): -1339.463768657