Molecule SMILES: CCCCC(=O)C#C
Rotational constants A, B, C (GHz): 6.2679, 0.78785, 0.71208
Dipole moment mu (Debye): 2.7088
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1569.0655
Zero-point vibrational energy (Hartree): 0.150476
Internal energy at 0 K (Hartree): -347.793789
Internal energy at 298.15 K (Hartree): -347.784177
Enthalpy at 298.15 K (Hartree): -347.783232
Free energy at 298.15 K (Hartree): -347.829043
Heat capacity at 298.15 K (cal/mol K): 33.352
Atomization energy at 0 K (kcal/mol): -1756.4453816841
Atomization energy at 298.15 K (kcal/mol): -1766.4121071311
Atomization enthalpy at 298.15 K (kcal/mol): -1776.488019144
Atomization free energy at 298.15 K (kcal/mol): -1638.4398041981