Molecule SMILES: CCC#CCC(C)C#C
Rotational constants A, B, C (GHz): 5.36278, 0.54918, 0.51488
Dipole moment mu (Debye): 0.8626
Isotropic polarizability alpha (Bohr^3): 95.68
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 2176.7585
Zero-point vibrational energy (Hartree): 0.179147
Internal energy at 0 K (Hartree): -349.907599
Internal energy at 298.15 K (Hartree): -349.896366
Enthalpy at 298.15 K (Hartree): -349.895422
Free energy at 298.15 K (Hartree): -349.946925
Heat capacity at 298.15 K (cal/mol K): 39.437
Atomization energy at 0 K (kcal/mol): -2060.347362875
Atomization energy at 298.15 K (kcal/mol): -2071.9638094831
Atomization enthalpy at 298.15 K (kcal/mol): -2083.818709511
Atomization free energy at 298.15 K (kcal/mol): -1922.6549455321