Molecule SMILES: CC(=O)C12OCC1C2O
Rotational constants A, B, C (GHz): 2.73197, 1.37095, 1.17341
Dipole moment mu (Debye): 2.6693
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1103.6648
Zero-point vibrational energy (Hartree): 0.13362
Internal energy at 0 K (Hartree): -458.932946
Internal energy at 298.15 K (Hartree): -458.924171
Enthalpy at 298.15 K (Hartree): -458.923227
Free energy at 298.15 K (Hartree): -458.966774
Heat capacity at 298.15 K (cal/mol K): 32.149
Atomization energy at 0 K (kcal/mol): -1666.9105150371
Atomization energy at 298.15 K (kcal/mol): -1676.513285264
Atomization enthalpy at 298.15 K (kcal/mol): -1685.996201272
Atomization free energy at 298.15 K (kcal/mol): -1551.74190574