Molecule SMILES: OC1CC2(O)C(C=O)C12
Rotational constants A, B, C (GHz): 2.17761, 1.70356, 1.25433
Dipole moment mu (Debye): 1.2234
Isotropic polarizability alpha (Bohr^3): 68.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1035.8477
Zero-point vibrational energy (Hartree): 0.133658
Internal energy at 0 K (Hartree): -458.927572
Internal energy at 298.15 K (Hartree): -458.918758
Enthalpy at 298.15 K (Hartree): -458.917814
Free energy at 298.15 K (Hartree): -458.960957
Heat capacity at 298.15 K (cal/mol K): 32.744
Atomization energy at 0 K (kcal/mol): -1663.5382816711
Atomization energy at 298.15 K (kcal/mol): -1673.116579047
Atomization enthalpy at 298.15 K (kcal/mol): -1682.599495055
Atomization free energy at 298.15 K (kcal/mol): -1548.0916858871