Molecule SMILES: C#CC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 4.78257, 0.892, 0.7786
Dipole moment mu (Debye): 4.0235
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1393.3833
Zero-point vibrational energy (Hartree): 0.124497
Internal energy at 0 K (Hartree): -363.612234
Internal energy at 298.15 K (Hartree): -363.60394
Enthalpy at 298.15 K (Hartree): -363.602996
Free energy at 298.15 K (Hartree): -363.645479
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1727.0842355741
Atomization energy at 298.15 K (kcal/mol): -1736.1015399041
Atomization enthalpy at 298.15 K (kcal/mol): -1744.991459907
Atomization free energy at 298.15 K (kcal/mol): -1618.6952335131