Molecule SMILES: CC1COC(=O)OC1
Rotational constants A, B, C (GHz): 4.89874, 1.52011, 1.21789
Dipole moment mu (Debye): 5.9449
Isotropic polarizability alpha (Bohr^3): 61.43
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 969.2532
Zero-point vibrational energy (Hartree): 0.131307
Internal energy at 0 K (Hartree): -420.926725
Internal energy at 298.15 K (Hartree): -420.919205
Enthalpy at 298.15 K (Hartree): -420.918261
Free energy at 298.15 K (Hartree): -420.958908
Heat capacity at 298.15 K (cal/mol K): 27.085
Atomization energy at 0 K (kcal/mol): -1566.854832496
Atomization energy at 298.15 K (kcal/mol): -1576.355946265
Atomization enthalpy at 298.15 K (kcal/mol): -1585.246493777
Atomization free energy at 298.15 K (kcal/mol): -1459.781089299