Molecule SMILES: CC1(O)C(=O)OC11CC1
Rotational constants A, B, C (GHz): 2.39509, 1.56911, 1.29381
Dipole moment mu (Debye): 3.4635
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1047.7264
Zero-point vibrational energy (Hartree): 0.133318
Internal energy at 0 K (Hartree): -458.970199
Internal energy at 298.15 K (Hartree): -458.961322
Enthalpy at 298.15 K (Hartree): -458.960378
Free energy at 298.15 K (Hartree): -459.003454
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1690.287107814
Atomization energy at 298.15 K (kcal/mol): -1699.825872123
Atomization enthalpy at 298.15 K (kcal/mol): -1709.308788131
Atomization free energy at 298.15 K (kcal/mol): -1574.75893586