Molecule SMILES: C#CC1C=CCC1C#N
Rotational constants A, B, C (GHz): 2.12965, 1.72619, 1.08836
Dipole moment mu (Debye): 4.1432
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1099.1892
Zero-point vibrational energy (Hartree): 0.124407
Internal energy at 0 K (Hartree): -363.600797
Internal energy at 298.15 K (Hartree): -363.592556
Enthalpy at 298.15 K (Hartree): -363.591611
Free energy at 298.15 K (Hartree): -363.633942
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1719.9074151411
Atomization energy at 298.15 K (kcal/mol): -1728.9579774481
Atomization enthalpy at 298.15 K (kcal/mol): -1737.847269942
Atomization free energy at 298.15 K (kcal/mol): -1611.4556621801