Molecule SMILES: CCCCC(C#C)C#C
Rotational constants A, B, C (GHz): 2.71193, 0.75469, 0.6146
Dipole moment mu (Debye): 0.7397
Isotropic polarizability alpha (Bohr^3): 91.08
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1847.5068
Zero-point vibrational energy (Hartree): 0.178686
Internal energy at 0 K (Hartree): -349.891942
Internal energy at 298.15 K (Hartree): -349.880971
Enthalpy at 298.15 K (Hartree): -349.880027
Free energy at 298.15 K (Hartree): -349.928688
Heat capacity at 298.15 K (cal/mol K): 39.524
Atomization energy at 0 K (kcal/mol): -2050.522454462
Atomization energy at 298.15 K (kcal/mol): -2062.3033084281
Atomization enthalpy at 298.15 K (kcal/mol): -2074.158208456
Atomization free energy at 298.15 K (kcal/mol): -1911.2110638991