Molecule SMILES: CCCCC(=O)CC#C
Rotational constants A, B, C (GHz): 7.04141, 0.53728, 0.50745
Dipole moment mu (Debye): 2.712
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 2179.9074
Zero-point vibrational energy (Hartree): 0.178143
Internal energy at 0 K (Hartree): -387.084103
Internal energy at 298.15 K (Hartree): -387.07295
Enthalpy at 298.15 K (Hartree): -387.072006
Free energy at 298.15 K (Hartree): -387.122493
Heat capacity at 298.15 K (cal/mol K): 38.64
Atomization energy at 0 K (kcal/mol): -2034.4293586481
Atomization energy at 298.15 K (kcal/mol): -2046.0953784671
Atomization enthalpy at 298.15 K (kcal/mol): -2057.950278495
Atomization free energy at 298.15 K (kcal/mol): -1895.8935692091