Molecule SMILES: C#CCNC=NCC#N
Rotational constants A, B, C (GHz): 7.32399, 0.58677, 0.54702
Dipole moment mu (Debye): 3.2667
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1892.8476
Zero-point vibrational energy (Hartree): 0.122105
Internal energy at 0 K (Hartree): -396.901942
Internal energy at 298.15 K (Hartree): -396.891837
Enthalpy at 298.15 K (Hartree): -396.890893
Free energy at 298.15 K (Hartree): -396.93877
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1611.327650344
Atomization energy at 298.15 K (kcal/mol): -1619.207280857
Atomization enthalpy at 298.15 K (kcal/mol): -1628.09720086
Atomization free energy at 298.15 K (kcal/mol): -1504.570799192