Molecule SMILES: CCCC#CCC#N
Rotational constants A, B, C (GHz): 6.41357, 0.64251, 0.61124
Dipole moment mu (Debye): 4.102
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1813.3243
Zero-point vibrational energy (Hartree): 0.140616
Internal energy at 0 K (Hartree): -326.720699
Internal energy at 298.15 K (Hartree): -326.711211
Enthalpy at 298.15 K (Hartree): -326.710267
Free energy at 298.15 K (Hartree): -326.75778
Heat capacity at 298.15 K (cal/mol K): 31.92
Atomization energy at 0 K (kcal/mol): -1698.6524302931
Atomization energy at 298.15 K (kcal/mol): -1707.8084141121
Atomization enthalpy at 298.15 K (kcal/mol): -1717.291957629
Atomization free energy at 298.15 K (kcal/mol): -1588.4267093891