Molecule SMILES: NC(CC#N)C#CC#N
Rotational constants A, B, C (GHz): 6.04608, 0.60032, 0.5574
Dipole moment mu (Debye): 1.6592
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1815.1394
Zero-point vibrational energy (Hartree): 0.100666
Internal energy at 0 K (Hartree): -395.71934
Internal energy at 298.15 K (Hartree): -395.710078
Enthalpy at 298.15 K (Hartree): -395.709134
Free energy at 298.15 K (Hartree): -395.754332
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1497.08587184
Atomization energy at 298.15 K (kcal/mol): -1503.717386952
Atomization enthalpy at 298.15 K (kcal/mol): -1511.421314945
Atomization free energy at 298.15 K (kcal/mol): -1402.547875936