Molecule SMILES: C#CCN=C(C#N)N
Rotational constants A, B, C (GHz): 5.27281, 1.16345, 1.05141
Dipole moment mu (Debye): 4.7963
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1071.8715
Zero-point vibrational energy (Hartree): 0.094149
Internal energy at 0 K (Hartree): -357.613894
Internal energy at 298.15 K (Hartree): -357.605583
Enthalpy at 298.15 K (Hartree): -357.604639
Free energy at 298.15 K (Hartree): -357.646757
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1334.765608774
Atomization energy at 298.15 K (kcal/mol): -1341.104704692
Atomization enthalpy at 298.15 K (kcal/mol): -1348.216264189
Atomization free energy at 298.15 K (kcal/mol): -1248.018764614