Molecule SMILES: OC1C2OCCC(=O)C12
Rotational constants A, B, C (GHz): 2.31182, 1.74519, 1.33376
Dipole moment mu (Debye): 3.0492
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 996.5204
Zero-point vibrational energy (Hartree): 0.136787
Internal energy at 0 K (Hartree): -458.961116
Internal energy at 298.15 K (Hartree): -458.953542
Enthalpy at 298.15 K (Hartree): -458.952598
Free energy at 298.15 K (Hartree): -458.993184
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1684.5874435671
Atomization energy at 298.15 K (kcal/mol): -1694.9438521031
Atomization enthalpy at 298.15 K (kcal/mol): -1704.4267681111
Atomization free energy at 298.15 K (kcal/mol): -1568.31441843