Molecule SMILES: C#CCC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.13225, 1.41679, 1.03725
Dipole moment mu (Debye): 0.9153
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1226.5234
Zero-point vibrational energy (Hartree): 0.156723
Internal energy at 0 K (Hartree): -348.676602
Internal energy at 298.15 K (Hartree): -348.667188
Enthalpy at 298.15 K (Hartree): -348.666244
Free energy at 298.15 K (Hartree): -348.710699
Heat capacity at 298.15 K (cal/mol K): 35.8
Atomization energy at 0 K (kcal/mol): -1915.737286316
Atomization energy at 298.15 K (kcal/mol): -1926.7180663071
Atomization enthalpy at 298.15 K (kcal/mol): -1937.386974325
Atomization free energy at 298.15 K (kcal/mol): -1788.134586184