Molecule SMILES: C#CCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.39917, 0.74687, 0.69356
Dipole moment mu (Debye): 0.5243
Isotropic polarizability alpha (Bohr^3): 88.42
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1604.5821
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -348.67796
Internal energy at 298.15 K (Hartree): -348.668545
Enthalpy at 298.15 K (Hartree): -348.667601
Free energy at 298.15 K (Hartree): -348.712606
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1916.589443538
Atomization energy at 298.15 K (kcal/mol): -1927.5695960201
Atomization enthalpy at 298.15 K (kcal/mol): -1938.238504038
Atomization free energy at 298.15 K (kcal/mol): -1789.3312458471