Molecule SMILES: CC#CC#CC(C)C#C
Rotational constants A, B, C (GHz): 4.33452, 0.55319, 0.50351
Dipole moment mu (Debye): 0.7834
Isotropic polarizability alpha (Bohr^3): 103.17
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 2176.0556
Zero-point vibrational energy (Hartree): 0.132151
Internal energy at 0 K (Hartree): -347.480194
Internal energy at 298.15 K (Hartree): -347.469487
Enthalpy at 298.15 K (Hartree): -347.468542
Free energy at 298.15 K (Hartree): -347.518923
Heat capacity at 298.15 K (cal/mol K): 36.692
Atomization energy at 0 K (kcal/mol): -1792.832118558
Atomization energy at 298.15 K (kcal/mol): -1801.2244239241
Atomization enthalpy at 298.15 K (kcal/mol): -1810.706712423
Atomization free energy at 298.15 K (kcal/mol): -1681.507001886