Molecule SMILES: COC1CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 3.06375, 1.10909, 0.9956
Dipole moment mu (Debye): 2.1333
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1277.2925
Zero-point vibrational energy (Hartree): 0.155499
Internal energy at 0 K (Hartree): -460.1543
Internal energy at 298.15 K (Hartree): -460.14418
Enthalpy at 298.15 K (Hartree): -460.143235
Free energy at 298.15 K (Hartree): -460.189353
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -1805.4695223091
Atomization energy at 298.15 K (kcal/mol): -1816.0053984191
Atomization enthalpy at 298.15 K (kcal/mol): -1826.6736789281
Atomization free energy at 298.15 K (kcal/mol): -1677.6986497651