Molecule SMILES: CC(=O)C(=O)CC1CC1
Rotational constants A, B, C (GHz): 2.88855, 1.06069, 0.88373
Dipole moment mu (Debye): 0.4193
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.154
Electronic spatial extent r2 (Bohr^2): 1372.6589
Zero-point vibrational energy (Hartree): 0.156562
Internal energy at 0 K (Hartree): -423.046957
Internal energy at 298.15 K (Hartree): -423.037116
Enthalpy at 298.15 K (Hartree): -423.036172
Free energy at 298.15 K (Hartree): -423.083126
Heat capacity at 298.15 K (cal/mol K): 34.675
Atomization energy at 0 K (kcal/mol): -1874.7866764851
Atomization energy at 298.15 K (kcal/mol): -1885.4982551151
Atomization enthalpy at 298.15 K (kcal/mol): -1896.167163133
Atomization free energy at 298.15 K (kcal/mol): -1747.9721276571