Molecule SMILES: OC(C#C)C#CCC#C
Rotational constants A, B, C (GHz): 2.93567, 0.70552, 0.64488
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1732.7914
Zero-point vibrational energy (Hartree): 0.10812
Internal energy at 0 K (Hartree): -383.372097
Internal energy at 298.15 K (Hartree): -383.361941
Enthalpy at 298.15 K (Hartree): -383.360997
Free energy at 298.15 K (Hartree): -383.409513
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1588.667045336
Atomization energy at 298.15 K (kcal/mol): -1595.627375164
Atomization enthalpy at 298.15 K (kcal/mol): -1603.924299162
Atomization free energy at 298.15 K (kcal/mol): -1489.632947447