Molecule SMILES: CC(O)C12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 3.56472, 1.05861, 0.97174
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1290.0358
Zero-point vibrational energy (Hartree): 0.181225
Internal energy at 0 K (Hartree): -424.180607
Internal energy at 298.15 K (Hartree): -424.171328
Enthalpy at 298.15 K (Hartree): -424.170384
Free energy at 298.15 K (Hartree): -424.214329
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1958.3106344211
Atomization energy at 298.15 K (kcal/mol): -1971.1519785971
Atomization enthalpy at 298.15 K (kcal/mol): -1983.006878625
Atomization free energy at 298.15 K (kcal/mol): -1816.5896092981