Molecule SMILES: OC12CC3C1OC(=O)C23
Rotational constants A, B, C (GHz): 3.10836, 1.62341, 1.44622
Dipole moment mu (Debye): 5.3162
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 920.2301
Zero-point vibrational energy (Hartree): 0.113588
Internal energy at 0 K (Hartree): -457.753944
Internal energy at 298.15 K (Hartree): -457.747236
Enthalpy at 298.15 K (Hartree): -457.746292
Free energy at 298.15 K (Hartree): -457.784905
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1554.9277689331
Atomization energy at 298.15 K (kcal/mol): -1564.0504947751
Atomization enthalpy at 298.15 K (kcal/mol): -1572.347418773
Atomization free energy at 298.15 K (kcal/mol): -1451.3310531051