Molecule SMILES: OC1C2CC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.30181, 1.75887, 1.49526
Dipole moment mu (Debye): 3.9401
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 958.9181
Zero-point vibrational energy (Hartree): 0.135776
Internal energy at 0 K (Hartree): -458.96741
Internal energy at 298.15 K (Hartree): -458.959394
Enthalpy at 298.15 K (Hartree): -458.95845
Free energy at 298.15 K (Hartree): -458.999654
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1688.536985213
Atomization energy at 298.15 K (kcal/mol): -1698.616034771
Atomization enthalpy at 298.15 K (kcal/mol): -1708.0989507791
Atomization free energy at 298.15 K (kcal/mol): -1572.37440166