Molecule SMILES: CCC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.31049, 1.16445, 0.88825
Dipole moment mu (Debye): 1.1828
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1379.9159
Zero-point vibrational energy (Hartree): 0.155515
Internal energy at 0 K (Hartree): -348.678196
Internal energy at 298.15 K (Hartree): -348.66814
Enthalpy at 298.15 K (Hartree): -348.667196
Free energy at 298.15 K (Hartree): -348.713072
Heat capacity at 298.15 K (cal/mol K): 37.531
Atomization energy at 0 K (kcal/mol): -1916.7375356621
Atomization energy at 298.15 K (kcal/mol): -1927.3154548751
Atomization enthalpy at 298.15 K (kcal/mol): -1937.984362893
Atomization free energy at 298.15 K (kcal/mol): -1789.6236650411