Molecule SMILES: CCCC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.06017, 0.78807, 0.6615
Dipole moment mu (Debye): 0.884
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1742.7079
Zero-point vibrational energy (Hartree): 0.178728
Internal energy at 0 K (Hartree): -349.895733
Internal energy at 298.15 K (Hartree): -349.884799
Enthalpy at 298.15 K (Hartree): -349.883855
Free energy at 298.15 K (Hartree): -349.932196
Heat capacity at 298.15 K (cal/mol K): 39.529
Atomization energy at 0 K (kcal/mol): -2052.9013410811
Atomization energy at 298.15 K (kcal/mol): -2064.7054128801
Atomization enthalpy at 298.15 K (kcal/mol): -2076.560312908
Atomization free energy at 298.15 K (kcal/mol): -1913.412365471