Molecule SMILES: C(CC#CC#N)CC#N
Rotational constants A, B, C (GHz): 6.87057, 0.45629, 0.43128
Dipole moment mu (Debye): 4.5868
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2961
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 2299.5791
Zero-point vibrational energy (Hartree): 0.112011
Internal energy at 0 K (Hartree): -379.678937
Internal energy at 298.15 K (Hartree): -379.669533
Enthalpy at 298.15 K (Hartree): -379.668589
Free energy at 298.15 K (Hartree): -379.714737
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1620.3367970571
Atomization energy at 298.15 K (kcal/mol): -1627.7683861441
Atomization enthalpy at 298.15 K (kcal/mol): -1636.065310142
Atomization free energy at 298.15 K (kcal/mol): -1519.928454458