Molecule SMILES: CC#CCCCCO
Rotational constants A, B, C (GHz): 10.51924, 0.52422, 0.50717
Dipole moment mu (Debye): 1.4761
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 2149.8134
Zero-point vibrational energy (Hartree): 0.174403
Internal energy at 0 K (Hartree): -348.982536
Internal energy at 298.15 K (Hartree): -348.971821
Enthalpy at 298.15 K (Hartree): -348.970876
Free energy at 298.15 K (Hartree): -349.020695
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1874.543202993
Atomization energy at 298.15 K (kcal/mol): -1885.594891501
Atomization enthalpy at 298.15 K (kcal/mol): -1896.856795524
Atomization free energy at 298.15 K (kcal/mol): -1744.98957738