Molecule SMILES: C#CC1(CCC#N)CN1
Rotational constants A, B, C (GHz): 2.94945, 0.92275, 0.76805
Dipole moment mu (Debye): 5.0787
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1453.0231
Zero-point vibrational energy (Hartree): 0.134862
Internal energy at 0 K (Hartree): -380.82767
Internal energy at 298.15 K (Hartree): -380.818416
Enthalpy at 298.15 K (Hartree): -380.817471
Free energy at 298.15 K (Hartree): -380.862411
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1713.3254732401
Atomization energy at 298.15 K (kcal/mol): -1722.6282941651
Atomization enthalpy at 298.15 K (kcal/mol): -1732.110582664
Atomization free energy at 298.15 K (kcal/mol): -1598.8816368381