Molecule SMILES: C#CCC(C#C)C#C
Rotational constants A, B, C (GHz): 3.1628, 1.42987, 1.02563
Dipole moment mu (Debye): 0.307
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1092.7109
Zero-point vibrational energy (Hartree): 0.102906
Internal energy at 0 K (Hartree): -308.157451
Internal energy at 298.15 K (Hartree): -308.148624
Enthalpy at 298.15 K (Hartree): -308.14768
Free energy at 298.15 K (Hartree): -308.190833
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1494.498652233
Atomization energy at 298.15 K (kcal/mol): -1501.404388778
Atomization enthalpy at 298.15 K (kcal/mol): -1509.10894428
Atomization free energy at 298.15 K (kcal/mol): -1402.316325115