Molecule SMILES: OC1CC11OC2C(O)C12
Rotational constants A, B, C (GHz): 2.85038, 1.55051, 1.28751
Dipole moment mu (Debye): 2.6301
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1010.0093
Zero-point vibrational energy (Hartree): 0.134285
Internal energy at 0 K (Hartree): -458.878645
Internal energy at 298.15 K (Hartree): -458.870532
Enthalpy at 298.15 K (Hartree): -458.869588
Free energy at 298.15 K (Hartree): -458.911212
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1632.8361488281
Atomization energy at 298.15 K (kcal/mol): -1642.854330013
Atomization enthalpy at 298.15 K (kcal/mol): -1652.337246021
Atomization free energy at 298.15 K (kcal/mol): -1516.876250682