Molecule SMILES: CC1(CO)C2CC(=O)C12
Rotational constants A, B, C (GHz): 3.18151, 1.10359, 1.05407
Dipole moment mu (Debye): 4.5905
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1222.5375
Zero-point vibrational energy (Hartree): 0.157657
Internal energy at 0 K (Hartree): -423.011437
Internal energy at 298.15 K (Hartree): -423.002405
Enthalpy at 298.15 K (Hartree): -423.001461
Free energy at 298.15 K (Hartree): -423.045076
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1852.4975568051
Atomization energy at 298.15 K (kcal/mol): -1863.716790216
Atomization enthalpy at 298.15 K (kcal/mol): -1874.385698234
Atomization free energy at 298.15 K (kcal/mol): -1724.095410207