Molecule SMILES: CC(CC#CC#N)C#N
Rotational constants A, B, C (GHz): 6.30377, 0.58472, 0.54961
Dipole moment mu (Debye): 1.2699
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1859.3592
Zero-point vibrational energy (Hartree): 0.111612
Internal energy at 0 K (Hartree): -379.67881
Internal energy at 298.15 K (Hartree): -379.669403
Enthalpy at 298.15 K (Hartree): -379.668459
Free energy at 298.15 K (Hartree): -379.714012
Heat capacity at 298.15 K (cal/mol K): 32.37
Atomization energy at 0 K (kcal/mol): -1620.2571034141
Atomization energy at 298.15 K (kcal/mol): -1627.6868099741
Atomization enthalpy at 298.15 K (kcal/mol): -1635.983733972
Atomization free energy at 298.15 K (kcal/mol): -1519.4735104331