Molecule SMILES: C#CC#CCC#CCO
Rotational constants A, B, C (GHz): 4.57333, 0.48172, 0.44761
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 91.92
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 2316.7751
Zero-point vibrational energy (Hartree): 0.108908
Internal energy at 0 K (Hartree): -383.390917
Internal energy at 298.15 K (Hartree): -383.380653
Enthalpy at 298.15 K (Hartree): -383.379709
Free energy at 298.15 K (Hartree): -383.428438
Heat capacity at 298.15 K (cal/mol K): 34.888
Atomization energy at 0 K (kcal/mol): -1600.4767647161
Atomization energy at 298.15 K (kcal/mol): -1607.3693235721
Atomization enthalpy at 298.15 K (kcal/mol): -1615.66624757
Atomization free energy at 298.15 K (kcal/mol): -1501.5085552721