Molecule SMILES: CC12COC(O1)C(=O)C2
Rotational constants A, B, C (GHz): 2.92652, 1.64057, 1.36232
Dipole moment mu (Debye): 3.4973
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 976.9999
Zero-point vibrational energy (Hartree): 0.136293
Internal energy at 0 K (Hartree): -458.990245
Internal energy at 298.15 K (Hartree): -458.982807
Enthalpy at 298.15 K (Hartree): -458.981863
Free energy at 298.15 K (Hartree): -459.021925
Heat capacity at 298.15 K (cal/mol K): 29.229
Atomization energy at 0 K (kcal/mol): -1702.8661532281
Atomization energy at 298.15 K (kcal/mol): -1713.3079029881
Atomization enthalpy at 298.15 K (kcal/mol): -1722.790818996
Atomization free energy at 298.15 K (kcal/mol): -1586.3496545991