Molecule SMILES: CC(O)C1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.13109, 0.99693, 0.89237
Dipole moment mu (Debye): 4.1718
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1383.1435
Zero-point vibrational energy (Hartree): 0.181642
Internal energy at 0 K (Hartree): -424.266894
Internal energy at 298.15 K (Hartree): -424.257446
Enthalpy at 298.15 K (Hartree): -424.256502
Free energy at 298.15 K (Hartree): -424.301335
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2012.4565035041
Atomization energy at 298.15 K (kcal/mol): -2025.1917986591
Atomization enthalpy at 298.15 K (kcal/mol): -2037.046698687
Atomization free energy at 298.15 K (kcal/mol): -1871.1866573521