Molecule SMILES: CC(=O)C1OC11CCC1
Rotational constants A, B, C (GHz): 3.09768, 1.06891, 1.05812
Dipole moment mu (Debye): 2.4271
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1258.8759
Zero-point vibrational energy (Hartree): 0.156898
Internal energy at 0 K (Hartree): -423.018441
Internal energy at 298.15 K (Hartree): -423.009313
Enthalpy at 298.15 K (Hartree): -423.008369
Free energy at 298.15 K (Hartree): -423.053035
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1856.8926298411
Atomization energy at 298.15 K (kcal/mol): -1868.051622388
Atomization enthalpy at 298.15 K (kcal/mol): -1878.720530406
Atomization free energy at 298.15 K (kcal/mol): -1729.0897543381