Molecule SMILES: CC1(O)C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.39819, 1.49823, 1.26972
Dipole moment mu (Debye): 1.9283
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1091.2938
Zero-point vibrational energy (Hartree): 0.156005
Internal energy at 0 K (Hartree): -423.019162
Internal energy at 298.15 K (Hartree): -423.009637
Enthalpy at 298.15 K (Hartree): -423.008693
Free energy at 298.15 K (Hartree): -423.053989
Heat capacity at 298.15 K (cal/mol K): 35.272
Atomization energy at 0 K (kcal/mol): -1857.3450638301
Atomization energy at 298.15 K (kcal/mol): -1868.254935304
Atomization enthalpy at 298.15 K (kcal/mol): -1878.923843322
Atomization free energy at 298.15 K (kcal/mol): -1729.6883979241