Molecule SMILES: CCC(CC)C#CC#N
Rotational constants A, B, C (GHz): 2.45392, 0.76806, 0.60491
Dipole moment mu (Debye): 5.4881
Isotropic polarizability alpha (Bohr^3): 94.67
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1834.5966
Zero-point vibrational energy (Hartree): 0.169319
Internal energy at 0 K (Hartree): -366.016927
Internal energy at 298.15 K (Hartree): -366.006321
Enthalpy at 298.15 K (Hartree): -366.005377
Free energy at 298.15 K (Hartree): -366.053526
Heat capacity at 298.15 K (cal/mol K): 37.111
Atomization energy at 0 K (kcal/mol): -1980.3474954831
Atomization energy at 298.15 K (kcal/mol): -1991.4682099811
Atomization enthalpy at 298.15 K (kcal/mol): -2002.730114004
Atomization free energy at 298.15 K (kcal/mol): -1847.321235064