Molecule SMILES: C#CC1(CCC=C1)C#C
Rotational constants A, B, C (GHz): 2.17242, 1.57207, 1.18559
Dipole moment mu (Debye): 0.9757
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1112.62
Zero-point vibrational energy (Hartree): 0.134169
Internal energy at 0 K (Hartree): -347.490137
Internal energy at 298.15 K (Hartree): -347.481413
Enthalpy at 298.15 K (Hartree): -347.480469
Free energy at 298.15 K (Hartree): -347.523354
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1799.071440545
Atomization energy at 298.15 K (kcal/mol): -1808.708096258
Atomization enthalpy at 298.15 K (kcal/mol): -1818.191012266
Atomization free energy at 298.15 K (kcal/mol): -1684.287494265