Molecule SMILES: OC1CCCC(=O)C=C1
Rotational constants A, B, C (GHz): 2.73168, 1.28389, 0.98539
Dipole moment mu (Debye): 2.1267
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1215.1672
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -423.052105
Internal energy at 298.15 K (Hartree): -423.043623
Enthalpy at 298.15 K (Hartree): -423.042679
Free energy at 298.15 K (Hartree): -423.085721
Heat capacity at 298.15 K (cal/mol K): 32.266
Atomization energy at 0 K (kcal/mol): -1878.0170928171
Atomization energy at 298.15 K (kcal/mol): -1889.5814561781
Atomization enthalpy at 298.15 K (kcal/mol): -1900.250364196
Atomization free energy at 298.15 K (kcal/mol): -1749.600513512