Molecule SMILES: CC(CO)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.71067, 0.84875, 0.77844
Dipole moment mu (Debye): 1.2178
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1538.1876
Zero-point vibrational energy (Hartree): 0.180559
Internal energy at 0 K (Hartree): -424.232921
Internal energy at 298.15 K (Hartree): -424.222589
Enthalpy at 298.15 K (Hartree): -424.221645
Free energy at 298.15 K (Hartree): -424.269137
Heat capacity at 298.15 K (cal/mol K): 36.935
Atomization energy at 0 K (kcal/mol): -1991.138140247
Atomization energy at 298.15 K (kcal/mol): -2003.3187174461
Atomization enthalpy at 298.15 K (kcal/mol): -2015.1736174741
Atomization free energy at 298.15 K (kcal/mol): -1850.98212257