Molecule SMILES: C#CC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.27393, 1.58676, 1.10667
Dipole moment mu (Debye): 0.6615
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1122.3602
Zero-point vibrational energy (Hartree): 0.134773
Internal energy at 0 K (Hartree): -347.437211
Internal energy at 298.15 K (Hartree): -347.429126
Enthalpy at 298.15 K (Hartree): -347.428181
Free energy at 298.15 K (Hartree): -347.469629
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1765.859899211
Atomization energy at 298.15 K (kcal/mol): -1775.8975331751
Atomization enthalpy at 298.15 K (kcal/mol): -1785.379821674
Atomization free energy at 298.15 K (kcal/mol): -1650.5745732401