Molecule SMILES: CN(C=N)C(=N)C#N
Rotational constants A, B, C (GHz): 4.34477, 1.43561, 1.08635
Dipole moment mu (Debye): 1.5439
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1015.922
Zero-point vibrational energy (Hartree): 0.107522
Internal energy at 0 K (Hartree): -374.91492
Internal energy at 298.15 K (Hartree): -374.90656
Enthalpy at 298.15 K (Hartree): -374.905616
Free energy at 298.15 K (Hartree): -374.948506
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1374.71534175
Atomization energy at 298.15 K (kcal/mol): -1381.911614962
Atomization enthalpy at 298.15 K (kcal/mol): -1389.616170464
Atomization free energy at 298.15 K (kcal/mol): -1281.428598792