Molecule SMILES: C#CC1=CC(CC1)C#N
Rotational constants A, B, C (GHz): 4.18769, 0.92938, 0.79951
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1375.4613
Zero-point vibrational energy (Hartree): 0.124506
Internal energy at 0 K (Hartree): -363.61368
Internal energy at 298.15 K (Hartree): -363.605359
Enthalpy at 298.15 K (Hartree): -363.604415
Free energy at 298.15 K (Hartree): -363.646926
Heat capacity at 298.15 K (cal/mol K): 30.918
Atomization energy at 0 K (kcal/mol): -1727.991613588
Atomization energy at 298.15 K (kcal/mol): -1736.9919751751
Atomization enthalpy at 298.15 K (kcal/mol): -1745.881895178
Atomization free energy at 298.15 K (kcal/mol): -1619.6032390361