Molecule SMILES: COC(=O)C1OC1CO
Rotational constants A, B, C (GHz): 2.79825, 1.02976, 0.88129
Dipole moment mu (Debye): 1.1817
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1346.5413
Zero-point vibrational energy (Hartree): 0.133652
Internal energy at 0 K (Hartree): -496.095204
Internal energy at 298.15 K (Hartree): -496.085542
Enthalpy at 298.15 K (Hartree): -496.084598
Free energy at 298.15 K (Hartree): -496.130897
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1632.0530175961
Atomization energy at 298.15 K (kcal/mol): -1641.098559831
Atomization enthalpy at 298.15 K (kcal/mol): -1650.5814758391
Atomization free energy at 298.15 K (kcal/mol): -1517.7986889121