Molecule SMILES: NC12CC1N1N=CN=C21
Rotational constants A, B, C (GHz): 4.03706, 1.53785, 1.29731
Dipole moment mu (Debye): 2.9866
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 952.9089
Zero-point vibrational energy (Hartree): 0.115828
Internal energy at 0 K (Hartree): -412.930414
Internal energy at 298.15 K (Hartree): -412.923722
Enthalpy at 298.15 K (Hartree): -412.922778
Free energy at 298.15 K (Hartree): -412.961301
Heat capacity at 298.15 K (cal/mol K): 26.433
Atomization energy at 0 K (kcal/mol): -1480.589915248
Atomization energy at 298.15 K (kcal/mol): -1489.722053725
Atomization enthalpy at 298.15 K (kcal/mol): -1498.018977723
Atomization free energy at 298.15 K (kcal/mol): -1376.482407094