Molecule SMILES: C#CC1(C#C)C2CCC12
Rotational constants A, B, C (GHz): 2.48708, 1.57328, 1.13152
Dipole moment mu (Debye): 1.1882
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1104.3776
Zero-point vibrational energy (Hartree): 0.133896
Internal energy at 0 K (Hartree): -347.452525
Internal energy at 298.15 K (Hartree): -347.444062
Enthalpy at 298.15 K (Hartree): -347.443117
Free energy at 298.15 K (Hartree): -347.485138
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1775.469572037
Atomization energy at 298.15 K (kcal/mol): -1785.270007599
Atomization enthalpy at 298.15 K (kcal/mol): -1794.752296098
Atomization free energy at 298.15 K (kcal/mol): -1660.3066103211