Molecule SMILES: CC(O)C12CC1C(O)C2
Rotational constants A, B, C (GHz): 3.60594, 1.02951, 0.92497
Dipole moment mu (Debye): 1.8629
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1331.3015
Zero-point vibrational energy (Hartree): 0.181149
Internal energy at 0 K (Hartree): -424.194296
Internal energy at 298.15 K (Hartree): -424.184764
Enthalpy at 298.15 K (Hartree): -424.18382
Free energy at 298.15 K (Hartree): -424.228422
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -1966.9006051221
Atomization energy at 298.15 K (kcal/mol): -1979.583189521
Atomization enthalpy at 298.15 K (kcal/mol): -1991.438089549
Atomization free energy at 298.15 K (kcal/mol): -1825.4330936351