Molecule SMILES: C#CCNCC#CC#N
Rotational constants A, B, C (GHz): 6.45731, 0.51761, 0.49618
Dipole moment mu (Debye): 5.173
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 2071.4407
Zero-point vibrational energy (Hartree): 0.111206
Internal energy at 0 K (Hartree): -379.604279
Internal energy at 298.15 K (Hartree): -379.594773
Enthalpy at 298.15 K (Hartree): -379.593829
Free energy at 298.15 K (Hartree): -379.639946
Heat capacity at 298.15 K (cal/mol K): 32.897
Atomization energy at 0 K (kcal/mol): -1573.4882301351
Atomization energy at 298.15 K (kcal/mol): -1580.855813304
Atomization enthalpy at 298.15 K (kcal/mol): -1589.152737302
Atomization free energy at 298.15 K (kcal/mol): -1472.996428839