Molecule SMILES: C1CC=CCC(=O)OC1
Rotational constants A, B, C (GHz): 2.47712, 1.54708, 1.06767
Dipole moment mu (Debye): 4.3424
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1141.6538
Zero-point vibrational energy (Hartree): 0.161164
Internal energy at 0 K (Hartree): -423.061723
Internal energy at 298.15 K (Hartree): -423.053722
Enthalpy at 298.15 K (Hartree): -423.052778
Free energy at 298.15 K (Hartree): -423.094273
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -1884.052474379
Atomization energy at 298.15 K (kcal/mol): -1895.918669569
Atomization enthalpy at 298.15 K (kcal/mol): -1906.587577587
Atomization free energy at 298.15 K (kcal/mol): -1754.96697048