Molecule SMILES: CCC1CC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.05843, 1.30321, 0.90997
Dipole moment mu (Debye): 0.8092
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1324.924
Zero-point vibrational energy (Hartree): 0.156396
Internal energy at 0 K (Hartree): -423.044525
Internal energy at 298.15 K (Hartree): -423.0348
Enthalpy at 298.15 K (Hartree): -423.033856
Free energy at 298.15 K (Hartree): -423.079294
Heat capacity at 298.15 K (cal/mol K): 34.741
Atomization energy at 0 K (kcal/mol): -1873.2605745971
Atomization energy at 298.15 K (kcal/mol): -1884.0449442711
Atomization enthalpy at 298.15 K (kcal/mol): -1894.7138522891
Atomization free energy at 298.15 K (kcal/mol): -1745.5675131691