Molecule SMILES: CC(C#C)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.51878, 1.22008, 1.03232
Dipole moment mu (Debye): 0.0781
Isotropic polarizability alpha (Bohr^3): 90.37
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1269.2921
Zero-point vibrational energy (Hartree): 0.177756
Internal energy at 0 K (Hartree): -349.896885
Internal energy at 298.15 K (Hartree): -349.885974
Enthalpy at 298.15 K (Hartree): -349.88503
Free energy at 298.15 K (Hartree): -349.931857
Heat capacity at 298.15 K (cal/mol K): 41.236
Atomization energy at 0 K (kcal/mol): -2053.624231449
Atomization energy at 298.15 K (kcal/mol): -2065.4427359551
Atomization enthalpy at 298.15 K (kcal/mol): -2077.297635983
Atomization free energy at 298.15 K (kcal/mol): -1913.19963992