Molecule SMILES: CC1CC(C=O)C(=O)C1
Rotational constants A, B, C (GHz): 2.27982, 1.32344, 0.92433
Dipole moment mu (Debye): 2.8835
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1284.2973
Zero-point vibrational energy (Hartree): 0.15795
Internal energy at 0 K (Hartree): -423.077896
Internal energy at 298.15 K (Hartree): -423.068938
Enthalpy at 298.15 K (Hartree): -423.067993
Free energy at 298.15 K (Hartree): -423.112176
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1894.2011774361
Atomization energy at 298.15 K (kcal/mol): -1905.4668465131
Atomization enthalpy at 298.15 K (kcal/mol): -1916.1351270221
Atomization free energy at 298.15 K (kcal/mol): -1766.201264107