Molecule SMILES: N=CN1C=NCC1=N
Rotational constants A, B, C (GHz): 3.55447, 2.01172, 1.29495
Dipole moment mu (Debye): 1.62
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 884.6493
Zero-point vibrational energy (Hartree): 0.109762
Internal energy at 0 K (Hartree): -374.929137
Internal energy at 298.15 K (Hartree): -374.922313
Enthalpy at 298.15 K (Hartree): -374.921369
Free energy at 298.15 K (Hartree): -374.960323
Heat capacity at 298.15 K (cal/mol K): 25.017
Atomization energy at 0 K (kcal/mol): -1383.636637203
Atomization energy at 298.15 K (kcal/mol): -1391.796764239
Atomization enthalpy at 298.15 K (kcal/mol): -1399.501319741
Atomization free energy at 298.15 K (kcal/mol): -1288.843872645