Molecule SMILES: CCC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.28935, 0.72999, 0.61505
Dipole moment mu (Debye): 3.7035
Isotropic polarizability alpha (Bohr^3): 91.92
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1756.6388
Zero-point vibrational energy (Hartree): 0.121767
Internal energy at 0 K (Hartree): -363.573808
Internal energy at 298.15 K (Hartree): -363.563966
Enthalpy at 298.15 K (Hartree): -363.563022
Free energy at 298.15 K (Hartree): -363.609201
Heat capacity at 298.15 K (cal/mol K): 34.686
Atomization energy at 0 K (kcal/mol): -1702.97157474
Atomization energy at 298.15 K (kcal/mol): -1711.017495138
Atomization enthalpy at 298.15 K (kcal/mol): -1719.907415141
Atomization free energy at 298.15 K (kcal/mol): -1595.930462011