Molecule SMILES: CCC1C2OC(=O)OC12
Rotational constants A, B, C (GHz): 2.85781, 1.33653, 1.1778
Dipole moment mu (Debye): 4.8429
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1111.0678
Zero-point vibrational energy (Hartree): 0.136208
Internal energy at 0 K (Hartree): -458.994959
Internal energy at 298.15 K (Hartree): -458.98703
Enthalpy at 298.15 K (Hartree): -458.986086
Free energy at 298.15 K (Hartree): -459.028336
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1705.8242306541
Atomization energy at 298.15 K (kcal/mol): -1715.957873495
Atomization enthalpy at 298.15 K (kcal/mol): -1725.4407895031
Atomization free energy at 298.15 K (kcal/mol): -1590.3726147981