Molecule SMILES: C#CC1(CC=CC1)C#N
Rotational constants A, B, C (GHz): 2.24504, 1.56673, 1.20991
Dipole moment mu (Debye): 3.9671
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1075.5718
Zero-point vibrational energy (Hartree): 0.123842
Internal energy at 0 K (Hartree): -363.598077
Internal energy at 298.15 K (Hartree): -363.589764
Enthalpy at 298.15 K (Hartree): -363.588819
Free energy at 298.15 K (Hartree): -363.631102
Heat capacity at 298.15 K (cal/mol K): 31.271
Atomization energy at 0 K (kcal/mol): -1718.200590661
Atomization energy at 298.15 K (kcal/mol): -1727.2059723201
Atomization enthalpy at 298.15 K (kcal/mol): -1736.095264814
Atomization free energy at 298.15 K (kcal/mol): -1609.6735366201