Molecule SMILES: CCC(=O)C12CC1CO2
Rotational constants A, B, C (GHz): 3.43008, 1.13896, 0.94574
Dipole moment mu (Debye): 2.1136
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1289.8355
Zero-point vibrational energy (Hartree): 0.157351
Internal energy at 0 K (Hartree): -423.007748
Internal energy at 298.15 K (Hartree): -422.998733
Enthalpy at 298.15 K (Hartree): -422.997789
Free energy at 298.15 K (Hartree): -423.04221
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1850.1826761041
Atomization energy at 298.15 K (kcal/mol): -1861.4125771681
Atomization enthalpy at 298.15 K (kcal/mol): -1872.081485186
Atomization free energy at 298.15 K (kcal/mol): -1722.296969413