Molecule SMILES: C#CC1(CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.24194, 1.76469, 1.20894
Dipole moment mu (Debye): 1.7785
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1049.8113
Zero-point vibrational energy (Hartree): 0.121929
Internal energy at 0 K (Hartree): -363.483723
Internal energy at 298.15 K (Hartree): -363.475405
Enthalpy at 298.15 K (Hartree): -363.474461
Free energy at 298.15 K (Hartree): -363.516228
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1646.4424264751
Atomization energy at 298.15 K (kcal/mol): -1655.4446705891
Atomization enthalpy at 298.15 K (kcal/mol): -1664.334590592
Atomization free energy at 298.15 K (kcal/mol): -1537.5890677541