Molecule SMILES: COC(C=O)C1OC1C
Rotational constants A, B, C (GHz): 2.20869, 1.28071, 0.8934
Dipole moment mu (Debye): 3.0302
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1327.5478
Zero-point vibrational energy (Hartree): 0.154994
Internal energy at 0 K (Hartree): -460.131348
Internal energy at 298.15 K (Hartree): -460.121116
Enthalpy at 298.15 K (Hartree): -460.120172
Free energy at 298.15 K (Hartree): -460.167708
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -1791.0669357411
Atomization energy at 298.15 K (kcal/mol): -1801.532530843
Atomization enthalpy at 298.15 K (kcal/mol): -1812.2014388611
Atomization free energy at 298.15 K (kcal/mol): -1664.11621746