Molecule SMILES: CCCC(C)C#CC#N
Rotational constants A, B, C (GHz): 3.65355, 0.57902, 0.51489
Dipole moment mu (Debye): 5.6006
Isotropic polarizability alpha (Bohr^3): 95.32
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 2113.7629
Zero-point vibrational energy (Hartree): 0.169357
Internal energy at 0 K (Hartree): -366.01689
Internal energy at 298.15 K (Hartree): -366.006307
Enthalpy at 298.15 K (Hartree): -366.005363
Free energy at 298.15 K (Hartree): -366.05351
Heat capacity at 298.15 K (cal/mol K): 37.052
Atomization energy at 0 K (kcal/mol): -1980.32427765
Atomization energy at 298.15 K (kcal/mol): -1991.4594248551
Atomization enthalpy at 298.15 K (kcal/mol): -2002.721328878
Atomization free energy at 298.15 K (kcal/mol): -1847.3111949201