Molecule SMILES: CCCCC(=O)C#CC
Rotational constants A, B, C (GHz): 4.86364, 0.52478, 0.48067
Dipole moment mu (Debye): 3.3916
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 2331.9736
Zero-point vibrational energy (Hartree): 0.178669
Internal energy at 0 K (Hartree): -387.096698
Internal energy at 298.15 K (Hartree): -387.085149
Enthalpy at 298.15 K (Hartree): -387.084205
Free energy at 298.15 K (Hartree): -387.136837
Heat capacity at 298.15 K (cal/mol K): 38.453
Atomization energy at 0 K (kcal/mol): -2042.3328345031
Atomization energy at 298.15 K (kcal/mol): -2053.7503607581
Atomization enthalpy at 298.15 K (kcal/mol): -2065.605260786
Atomization free energy at 298.15 K (kcal/mol): -1904.8945583051