Molecule SMILES: C#CC1C(C#N)C2CN12
Rotational constants A, B, C (GHz): 2.02842, 1.92493, 1.22724
Dipole moment mu (Debye): 2.2832
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1016.2398
Zero-point vibrational energy (Hartree): 0.112374
Internal energy at 0 K (Hartree): -379.59469
Internal energy at 298.15 K (Hartree): -379.586797
Enthalpy at 298.15 K (Hartree): -379.585853
Free energy at 298.15 K (Hartree): -379.627294
Heat capacity at 298.15 K (cal/mol K): 29.565
Atomization energy at 0 K (kcal/mol): -1567.471046334
Atomization energy at 298.15 K (kcal/mol): -1575.8508015201
Atomization enthalpy at 298.15 K (kcal/mol): -1584.147725518
Atomization free energy at 298.15 K (kcal/mol): -1465.0571849711