Molecule SMILES: C#CCOCCC=O
Rotational constants A, B, C (GHz): 12.91081, 0.62249, 0.60785
Dipole moment mu (Debye): 2.5942
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1724.5201
Zero-point vibrational energy (Hartree): 0.126341
Internal energy at 0 K (Hartree): -383.695053
Internal energy at 298.15 K (Hartree): -383.685687
Enthalpy at 298.15 K (Hartree): -383.684743
Free energy at 298.15 K (Hartree): -383.730642
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1558.154420211
Atomization energy at 298.15 K (kcal/mol): -1566.497779875
Atomization enthalpy at 298.15 K (kcal/mol): -1575.388327387
Atomization free energy at 298.15 K (kcal/mol): -1453.47399634