Molecule SMILES: C#CC1CC(C1)C#C
Rotational constants A, B, C (GHz): 6.89511, 1.054, 1.03885
Dipole moment mu (Debye): 0.3417
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1139.5681
Zero-point vibrational energy (Hartree): 0.128822
Internal energy at 0 K (Hartree): -309.389938
Internal energy at 298.15 K (Hartree): -309.381872
Enthalpy at 298.15 K (Hartree): -309.380927
Free energy at 298.15 K (Hartree): -309.422438
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1640.043717202
Atomization energy at 298.15 K (kcal/mol): -1649.204093584
Atomization enthalpy at 298.15 K (kcal/mol): -1658.094013587
Atomization free energy at 298.15 K (kcal/mol): -1533.936965374