Molecule SMILES: CC(O)C1(C)CC(=O)C1
Rotational constants A, B, C (GHz): 3.00635, 1.02256, 0.98396
Dipole moment mu (Debye): 3.4566
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1318.6097
Zero-point vibrational energy (Hartree): 0.179035
Internal energy at 0 K (Hartree): -424.239884
Internal energy at 298.15 K (Hartree): -424.229814
Enthalpy at 298.15 K (Hartree): -424.228869
Free energy at 298.15 K (Hartree): -424.27509
Heat capacity at 298.15 K (cal/mol K): 37.832
Atomization energy at 0 K (kcal/mol): -1995.5074854141
Atomization energy at 298.15 K (kcal/mol): -2007.8524699711
Atomization enthalpy at 298.15 K (kcal/mol): -2019.70674249
Atomization free energy at 298.15 K (kcal/mol): -1854.7176836471