Molecule SMILES: C(#N)C(=N)NC(=N)C#N
Rotational constants A, B, C (GHz): 3.57798, 1.03535, 0.80299
Dipole moment mu (Debye): 1.347
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1283.2344
Zero-point vibrational energy (Hartree): 0.077896
Internal energy at 0 K (Hartree): -427.862663
Internal energy at 298.15 K (Hartree): -427.854093
Enthalpy at 298.15 K (Hartree): -427.853149
Free energy at 298.15 K (Hartree): -427.897769
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1289.814001559
Atomization energy at 298.15 K (kcal/mol): -1295.101392393
Atomization enthalpy at 298.15 K (kcal/mol): -1301.619328376
Atomization free energy at 298.15 K (kcal/mol): -1208.102289615