Molecule SMILES: CC1=C(N)C(=N)C=NN1
Rotational constants A, B, C (GHz): 2.32523, 1.86411, 1.04258
Dipole moment mu (Debye): 3.7274
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1107.6834
Zero-point vibrational energy (Hartree): 0.138381
Internal energy at 0 K (Hartree): -414.207183
Internal energy at 298.15 K (Hartree): -414.198777
Enthalpy at 298.15 K (Hartree): -414.197833
Free energy at 298.15 K (Hartree): -414.239965
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1653.922333755
Atomization energy at 298.15 K (kcal/mol): -1663.756027294
Atomization enthalpy at 298.15 K (kcal/mol): -1673.238943302
Atomization free energy at 298.15 K (kcal/mol): -1537.632993384