Molecule SMILES: CC(=O)C1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.69164, 0.96744, 0.85881
Dipole moment mu (Debye): 4.0311
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1370.2416
Zero-point vibrational energy (Hartree): 0.157874
Internal energy at 0 K (Hartree): -423.086987
Internal energy at 298.15 K (Hartree): -423.077857
Enthalpy at 298.15 K (Hartree): -423.076912
Free energy at 298.15 K (Hartree): -423.122012
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1899.9058617551
Atomization energy at 298.15 K (kcal/mol): -1911.063599284
Atomization enthalpy at 298.15 K (kcal/mol): -1921.731879793
Atomization free energy at 298.15 K (kcal/mol): -1772.373442631