Molecule SMILES: OC12CC1OC(=O)OC2
Rotational constants A, B, C (GHz): 3.74326, 1.34982, 1.16098
Dipole moment mu (Debye): 5.4039
Isotropic polarizability alpha (Bohr^3): 61.37
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1026.3619
Zero-point vibrational energy (Hartree): 0.112452
Internal energy at 0 K (Hartree): -494.915322
Internal energy at 298.15 K (Hartree): -494.907803
Enthalpy at 298.15 K (Hartree): -494.906859
Free energy at 298.15 K (Hartree): -494.947311
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1519.5180635721
Atomization energy at 298.15 K (kcal/mol): -1528.131252106
Atomization enthalpy at 298.15 K (kcal/mol): -1536.4281761041
Atomization free energy at 298.15 K (kcal/mol): -1416.3104033241