Molecule SMILES: NC1=NCC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.36325, 1.75206, 1.47137
Dipole moment mu (Debye): 4.0724
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 945.4813
Zero-point vibrational energy (Hartree): 0.114863
Internal energy at 0 K (Hartree): -412.990117
Internal energy at 298.15 K (Hartree): -412.982561
Enthalpy at 298.15 K (Hartree): -412.981617
Free energy at 298.15 K (Hartree): -413.022103
Heat capacity at 298.15 K (cal/mol K): 28.754
Atomization energy at 0 K (kcal/mol): -1518.054085075
Atomization energy at 298.15 K (kcal/mol): -1526.644055776
Atomization enthalpy at 298.15 K (kcal/mol): -1534.940979774
Atomization free energy at 298.15 K (kcal/mol): -1414.636209312