Molecule SMILES: CCC#CC(C)C#N
Rotational constants A, B, C (GHz): 3.86462, 0.89642, 0.77092
Dipole moment mu (Debye): 4.1325
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1496.202
Zero-point vibrational energy (Hartree): 0.14046
Internal energy at 0 K (Hartree): -326.7219
Internal energy at 298.15 K (Hartree): -326.712344
Enthalpy at 298.15 K (Hartree): -326.7114
Free energy at 298.15 K (Hartree): -326.75824
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1699.4060686021
Atomization energy at 298.15 K (kcal/mol): -1708.519381809
Atomization enthalpy at 298.15 K (kcal/mol): -1718.002925326
Atomization free energy at 298.15 K (kcal/mol): -1588.7153635291