Molecule SMILES: CC12OCC1OC2=O
Rotational constants A, B, C (GHz): 3.04213, 2.35646, 1.75685
Dipole moment mu (Debye): 4.0755
Isotropic polarizability alpha (Bohr^3): 57.32
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 772.0608
Zero-point vibrational energy (Hartree): 0.106582
Internal energy at 0 K (Hartree): -419.676058
Internal energy at 298.15 K (Hartree): -419.669166
Enthalpy at 298.15 K (Hartree): -419.668222
Free energy at 298.15 K (Hartree): -419.707081
Heat capacity at 298.15 K (cal/mol K): 25.379
Atomization energy at 0 K (kcal/mol): -1409.9016539071
Atomization energy at 298.15 K (kcal/mol): -1418.01973784
Atomization enthalpy at 298.15 K (kcal/mol): -1425.724293342
Atomization free energy at 298.15 K (kcal/mol): -1315.4709620421