Molecule SMILES: C#CC(C#C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.49727, 1.49723, 1.49719
Dipole moment mu (Debye): 0.0007
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1101.2481
Zero-point vibrational energy (Hartree): 0.082869
Internal energy at 0 K (Hartree): -344.980083
Internal energy at 298.15 K (Hartree): -344.970404
Enthalpy at 298.15 K (Hartree): -344.96946
Free energy at 298.15 K (Hartree): -345.014122
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -1479.693204887
Atomization energy at 298.15 K (kcal/mol): -1485.176378529
Atomization enthalpy at 298.15 K (kcal/mol): -1492.287310517
Atomization free energy at 298.15 K (kcal/mol): -1392.166994549