Molecule SMILES: CCC#CCCC(=O)C
Rotational constants A, B, C (GHz): 5.57058, 0.47177, 0.45369
Dipole moment mu (Debye): 2.6595
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 2463.4381
Zero-point vibrational energy (Hartree): 0.178718
Internal energy at 0 K (Hartree): -387.098642
Internal energy at 298.15 K (Hartree): -387.087181
Enthalpy at 298.15 K (Hartree): -387.086237
Free energy at 298.15 K (Hartree): -387.138662
Heat capacity at 298.15 K (cal/mol K): 38.531
Atomization energy at 0 K (kcal/mol): -2043.552711999
Atomization energy at 298.15 K (kcal/mol): -2055.0254590461
Atomization enthalpy at 298.15 K (kcal/mol): -2066.880359074
Atomization free energy at 298.15 K (kcal/mol): -1906.0397622301