Molecule SMILES: CC(O)C(=O)CC1CC1
Rotational constants A, B, C (GHz): 3.69998, 0.81024, 0.728
Dipole moment mu (Debye): 2.8403
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1617.4223
Zero-point vibrational energy (Hartree): 0.180104
Internal energy at 0 K (Hartree): -424.234825
Internal energy at 298.15 K (Hartree): -424.224716
Enthalpy at 298.15 K (Hartree): -424.223771
Free energy at 298.15 K (Hartree): -424.271627
Heat capacity at 298.15 K (cal/mol K): 36.639
Atomization energy at 0 K (kcal/mol): -1992.3329173831
Atomization energy at 298.15 K (kcal/mol): -2004.6534290891
Atomization enthalpy at 298.15 K (kcal/mol): -2016.507701608
Atomization free energy at 298.15 K (kcal/mol): -1852.54461998