Molecule SMILES: C#CC(CCC#N)C#C
Rotational constants A, B, C (GHz): 2.66293, 0.8664, 0.68351
Dipole moment mu (Debye): 3.7209
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1564.8564
Zero-point vibrational energy (Hartree): 0.121243
Internal energy at 0 K (Hartree): -363.555803
Internal energy at 298.15 K (Hartree): -363.546036
Enthalpy at 298.15 K (Hartree): -363.545092
Free energy at 298.15 K (Hartree): -363.591144
Heat capacity at 298.15 K (cal/mol K): 34.724
Atomization energy at 0 K (kcal/mol): -1691.6732751951
Atomization energy at 298.15 K (kcal/mol): -1699.7662587681
Atomization enthalpy at 298.15 K (kcal/mol): -1708.656178771
Atomization free energy at 298.15 K (kcal/mol): -1584.5995319981