Molecule SMILES: C1CC(=O)CC(=O)C1
Rotational constants A, B, C (GHz): 3.12159, 1.89782, 1.30393
Dipole moment mu (Debye): 3.6605
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 920.0704
Zero-point vibrational energy (Hartree): 0.131052
Internal energy at 0 K (Hartree): -383.798038
Internal energy at 298.15 K (Hartree): -383.79084
Enthalpy at 298.15 K (Hartree): -383.789896
Free energy at 298.15 K (Hartree): -383.829851
Heat capacity at 298.15 K (cal/mol K): 26.987
Atomization energy at 0 K (kcal/mol): -1622.7784345761
Atomization energy at 298.15 K (kcal/mol): -1632.482233752
Atomization enthalpy at 298.15 K (kcal/mol): -1641.372781264
Atomization free energy at 298.15 K (kcal/mol): -1515.728536721