Molecule SMILES: CC#CC(C#CC)C#N
Rotational constants A, B, C (GHz): 1.81435, 0.92508, 0.64263
Dipole moment mu (Debye): 4.343
Isotropic polarizability alpha (Bohr^3): 86.22
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1749.333
Zero-point vibrational energy (Hartree): 0.120701
Internal energy at 0 K (Hartree): -363.568101
Internal energy at 298.15 K (Hartree): -363.557171
Enthalpy at 298.15 K (Hartree): -363.556227
Free energy at 298.15 K (Hartree): -363.607856
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1699.3903808771
Atomization energy at 298.15 K (kcal/mol): -1706.753571483
Atomization enthalpy at 298.15 K (kcal/mol): -1715.643491486
Atomization free energy at 298.15 K (kcal/mol): -1595.0864624061