Molecule SMILES: CC#CC(CC#C)C#N
Rotational constants A, B, C (GHz): 3.00436, 0.82559, 0.66851
Dipole moment mu (Debye): 4.2139
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1646.0374
Zero-point vibrational energy (Hartree): 0.120921
Internal energy at 0 K (Hartree): -363.565058
Internal energy at 298.15 K (Hartree): -363.554696
Enthalpy at 298.15 K (Hartree): -363.553752
Free energy at 298.15 K (Hartree): -363.602647
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1697.4808709901
Atomization energy at 298.15 K (kcal/mol): -1705.2004867081
Atomization enthalpy at 298.15 K (kcal/mol): -1714.090406711
Atomization free energy at 298.15 K (kcal/mol): -1591.8177680251