Molecule SMILES: C#CC#CC(C#C)C#C
Rotational constants A, B, C (GHz): 2.70884, 0.84867, 0.66955
Dipole moment mu (Debye): 0.3154
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1586.8488
Zero-point vibrational energy (Hartree): 0.084518
Internal energy at 0 K (Hartree): -345.011408
Internal energy at 298.15 K (Hartree): -345.001944
Enthalpy at 298.15 K (Hartree): -345.001
Free energy at 298.15 K (Hartree): -345.046084
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -1499.3499243121
Atomization energy at 298.15 K (kcal/mol): -1504.9680123891
Atomization enthalpy at 298.15 K (kcal/mol): -1512.078944377
Atomization free energy at 298.15 K (kcal/mol): -1412.2234372071