Molecule SMILES: CC(=O)CC1COCO1
Rotational constants A, B, C (GHz): 3.53456, 0.98726, 0.88599
Dipole moment mu (Debye): 2.0934
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1347.559
Zero-point vibrational energy (Hartree): 0.158286
Internal energy at 0 K (Hartree): -460.181042
Internal energy at 298.15 K (Hartree): -460.171816
Enthalpy at 298.15 K (Hartree): -460.170872
Free energy at 298.15 K (Hartree): -460.216651
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -1822.2503679871
Atomization energy at 298.15 K (kcal/mol): -1833.3472371431
Atomization enthalpy at 298.15 K (kcal/mol): -1844.016145161
Atomization free energy at 298.15 K (kcal/mol): -1694.828390447