Molecule SMILES: CC(C#C)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.10338, 1.40647, 0.87569
Dipole moment mu (Debye): 0.5013
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1294.464
Zero-point vibrational energy (Hartree): 0.130874
Internal energy at 0 K (Hartree): -347.446788
Internal energy at 298.15 K (Hartree): -347.436556
Enthalpy at 298.15 K (Hartree): -347.435612
Free energy at 298.15 K (Hartree): -347.481796
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -1771.8695529041
Atomization energy at 298.15 K (kcal/mol): -1780.5599250451
Atomization enthalpy at 298.15 K (kcal/mol): -1790.042841053
Atomization free energy at 298.15 K (kcal/mol): -1658.209475243