Molecule SMILES: CCCCC(=O)C=O
Rotational constants A, B, C (GHz): 7.61987, 0.72618, 0.67393
Dipole moment mu (Debye): 4.0192
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1636.0763
Zero-point vibrational energy (Hartree): 0.150108
Internal energy at 0 K (Hartree): -384.962446
Internal energy at 298.15 K (Hartree): -384.952798
Enthalpy at 298.15 K (Hartree): -384.951854
Free energy at 298.15 K (Hartree): -384.998209
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1725.6033143341
Atomization energy at 298.15 K (kcal/mol): -1735.546821948
Atomization enthalpy at 298.15 K (kcal/mol): -1745.62336147
Atomization free energy at 298.15 K (kcal/mol): -1607.661115257