Molecule SMILES: CCC#CC1CC1C#N
Rotational constants A, B, C (GHz): 2.50582, 0.961, 0.75526
Dipole moment mu (Debye): 3.6137
Isotropic polarizability alpha (Bohr^3): 86.32
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1540.3743
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -364.79525
Internal energy at 298.15 K (Hartree): -364.785533
Enthalpy at 298.15 K (Hartree): -364.784589
Free energy at 298.15 K (Hartree): -364.832034
Heat capacity at 298.15 K (cal/mol K): 34.043
Atomization energy at 0 K (kcal/mol): -1841.5858028041
Atomization energy at 298.15 K (kcal/mol): -1851.4872673151
Atomization enthalpy at 298.15 K (kcal/mol): -1861.563179328
Atomization free energy at 298.15 K (kcal/mol): -1722.0465933221