Molecule SMILES: CCC#CC(CC)C#N
Rotational constants A, B, C (GHz): 3.00301, 0.69882, 0.58972
Dipole moment mu (Debye): 4.0226
Isotropic polarizability alpha (Bohr^3): 89.5
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1944.2863
Zero-point vibrational energy (Hartree): 0.168854
Internal energy at 0 K (Hartree): -366.011237
Internal energy at 298.15 K (Hartree): -366.000333
Enthalpy at 298.15 K (Hartree): -365.999389
Free energy at 298.15 K (Hartree): -366.049552
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -1976.7769692731
Atomization energy at 298.15 K (kcal/mol): -1987.7106860891
Atomization enthalpy at 298.15 K (kcal/mol): -1998.972590112
Atomization free energy at 298.15 K (kcal/mol): -1844.8275142981