Molecule SMILES: CCC#CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.36711, 0.82946, 0.67931
Dipole moment mu (Debye): 3.992
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1681.5584
Zero-point vibrational energy (Hartree): 0.121277
Internal energy at 0 K (Hartree): -363.554213
Internal energy at 298.15 K (Hartree): -363.544053
Enthalpy at 298.15 K (Hartree): -363.543109
Free energy at 298.15 K (Hartree): -363.591338
Heat capacity at 298.15 K (cal/mol K): 34.825
Atomization energy at 0 K (kcal/mol): -1690.6755358851
Atomization energy at 298.15 K (kcal/mol): -1698.5219084211
Atomization enthalpy at 298.15 K (kcal/mol): -1707.411828424
Atomization free energy at 298.15 K (kcal/mol): -1584.7212687441