Molecule SMILES: CC(O)C12CC(O1)C2C
Rotational constants A, B, C (GHz): 2.42271, 1.54673, 1.14299
Dipole moment mu (Debye): 2.0381
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1151.706
Zero-point vibrational energy (Hartree): 0.180834
Internal energy at 0 K (Hartree): -424.164984
Internal energy at 298.15 K (Hartree): -424.155809
Enthalpy at 298.15 K (Hartree): -424.154865
Free energy at 298.15 K (Hartree): -424.198561
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1948.5070613141
Atomization energy at 298.15 K (kcal/mol): -1961.413666426
Atomization enthalpy at 298.15 K (kcal/mol): -1973.268566454
Atomization free energy at 298.15 K (kcal/mol): -1806.695047386