Molecule SMILES: CC12OC1C(=O)CC2=O
Rotational constants A, B, C (GHz): 2.66885, 1.60601, 1.16862
Dipole moment mu (Debye): 1.6584
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1031.7308
Zero-point vibrational energy (Hartree): 0.1106
Internal energy at 0 K (Hartree): -457.791291
Internal energy at 298.15 K (Hartree): -457.783298
Enthalpy at 298.15 K (Hartree): -457.782354
Free energy at 298.15 K (Hartree): -457.823966
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1578.3633475561
Atomization energy at 298.15 K (kcal/mol): -1586.6797243331
Atomization enthalpy at 298.15 K (kcal/mol): -1594.9766483311
Atomization free energy at 298.15 K (kcal/mol): -1475.842182154