Molecule SMILES: C#CC(=N)NC(=N)C#C
Rotational constants A, B, C (GHz): 3.48185, 1.03386, 0.79716
Dipole moment mu (Debye): 1.6129
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1339.7826
Zero-point vibrational energy (Hartree): 0.099116
Internal energy at 0 K (Hartree): -395.662548
Internal energy at 298.15 K (Hartree): -395.653363
Enthalpy at 298.15 K (Hartree): -395.652419
Free energy at 298.15 K (Hartree): -395.697647
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1461.448380712
Atomization energy at 298.15 K (kcal/mol): -1468.128214017
Atomization enthalpy at 298.15 K (kcal/mol): -1475.83214201
Atomization free energy at 298.15 K (kcal/mol): -1366.977528271