Molecule SMILES: CC(C)C#CC(C)C#N
Rotational constants A, B, C (GHz): 2.78372, 0.71745, 0.65141
Dipole moment mu (Debye): 4.0783
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1831.5332
Zero-point vibrational energy (Hartree): 0.168513
Internal energy at 0 K (Hartree): -366.011346
Internal energy at 298.15 K (Hartree): -366.000462
Enthalpy at 298.15 K (Hartree): -365.999518
Free energy at 298.15 K (Hartree): -366.049089
Heat capacity at 298.15 K (cal/mol K): 37.997
Atomization energy at 0 K (kcal/mol): -1976.8453677541
Atomization energy at 298.15 K (kcal/mol): -1987.7916347501
Atomization enthalpy at 298.15 K (kcal/mol): -1999.053538773
Atomization free energy at 298.15 K (kcal/mol): -1844.5369776311