Molecule SMILES: CCC#CCCCO
Rotational constants A, B, C (GHz): 7.597, 0.54483, 0.53418
Dipole moment mu (Debye): 1.2814
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 2108.6514
Zero-point vibrational energy (Hartree): 0.174898
Internal energy at 0 K (Hartree): -348.981307
Internal energy at 298.15 K (Hartree): -348.970842
Enthalpy at 298.15 K (Hartree): -348.969898
Free energy at 298.15 K (Hartree): -349.019478
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -1873.7719944321
Atomization energy at 298.15 K (kcal/mol): -1884.9805601901
Atomization enthalpy at 298.15 K (kcal/mol): -1896.243091722
Atomization free energy at 298.15 K (kcal/mol): -1744.2258989271