Molecule SMILES: CC(C)(C#CC#C)C#N
Rotational constants A, B, C (GHz): 3.02026, 0.8161, 0.74726
Dipole moment mu (Debye): 3.7894
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1552.1933
Zero-point vibrational energy (Hartree): 0.121071
Internal energy at 0 K (Hartree): -363.575109
Internal energy at 298.15 K (Hartree): -363.565203
Enthalpy at 298.15 K (Hartree): -363.564259
Free energy at 298.15 K (Hartree): -363.609897
Heat capacity at 298.15 K (cal/mol K): 35.751
Atomization energy at 0 K (kcal/mol): -1703.787963949
Atomization energy at 298.15 K (kcal/mol): -1711.793723771
Atomization enthalpy at 298.15 K (kcal/mol): -1720.683643774
Atomization free energy at 298.15 K (kcal/mol): -1596.367208275