Molecule SMILES: CC(=O)C12CC(O)C1O2
Rotational constants A, B, C (GHz): 3.92442, 1.11849, 0.95391
Dipole moment mu (Debye): 1.6873
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1219.8845
Zero-point vibrational energy (Hartree): 0.133374
Internal energy at 0 K (Hartree): -458.942383
Internal energy at 298.15 K (Hartree): -458.933583
Enthalpy at 298.15 K (Hartree): -458.932639
Free energy at 298.15 K (Hartree): -458.97629
Heat capacity at 298.15 K (cal/mol K): 32.274
Atomization energy at 0 K (kcal/mol): -1672.8323174701
Atomization energy at 298.15 K (kcal/mol): -1682.419399972
Atomization enthalpy at 298.15 K (kcal/mol): -1691.90231598
Atomization free energy at 298.15 K (kcal/mol): -1557.713281384