Molecule SMILES: CC1CC1C(C#C)C#C
Rotational constants A, B, C (GHz): 2.10865, 1.31417, 0.89355
Dipole moment mu (Debye): 0.8682
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1336.3757
Zero-point vibrational energy (Hartree): 0.155818
Internal energy at 0 K (Hartree): -348.667882
Internal energy at 298.15 K (Hartree): -348.657889
Enthalpy at 298.15 K (Hartree): -348.656945
Free energy at 298.15 K (Hartree): -348.702991
Heat capacity at 298.15 K (cal/mol K): 37.04
Atomization energy at 0 K (kcal/mol): -1910.2654078361
Atomization energy at 298.15 K (kcal/mol): -1920.8828601161
Atomization enthalpy at 298.15 K (kcal/mol): -1931.551768134
Atomization free energy at 298.15 K (kcal/mol): -1783.2977468121