Molecule SMILES: C#CC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.18382, 1.96688, 1.17759
Dipole moment mu (Debye): 4.0771
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1032.758
Zero-point vibrational energy (Hartree): 0.124262
Internal energy at 0 K (Hartree): -363.534925
Internal energy at 298.15 K (Hartree): -363.527242
Enthalpy at 298.15 K (Hartree): -363.526298
Free energy at 298.15 K (Hartree): -363.566907
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1678.572142293
Atomization energy at 298.15 K (kcal/mol): -1687.9728546221
Atomization enthalpy at 298.15 K (kcal/mol): -1696.862774625
Atomization free energy at 298.15 K (kcal/mol): -1569.3905963651