Molecule SMILES: CCC(CC#CC)C#N
Rotational constants A, B, C (GHz): 3.19539, 0.74452, 0.64605
Dipole moment mu (Debye): 3.6542
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1805.5507
Zero-point vibrational energy (Hartree): 0.16838
Internal energy at 0 K (Hartree): -366.016179
Internal energy at 298.15 K (Hartree): -366.005055
Enthalpy at 298.15 K (Hartree): -366.004111
Free energy at 298.15 K (Hartree): -366.055054
Heat capacity at 298.15 K (cal/mol K): 37.609
Atomization energy at 0 K (kcal/mol): -1979.8781187511
Atomization energy at 298.15 K (kcal/mol): -1990.6737835871
Atomization enthalpy at 298.15 K (kcal/mol): -2001.93568761
Atomization free energy at 298.15 K (kcal/mol): -1848.2800688161