Molecule SMILES: O=C1COCC2OCC12
Rotational constants A, B, C (GHz): 2.31943, 1.90902, 1.15914
Dipole moment mu (Debye): 1.2636
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1028.1272
Zero-point vibrational energy (Hartree): 0.136933
Internal energy at 0 K (Hartree): -458.953015
Internal energy at 298.15 K (Hartree): -458.94549
Enthalpy at 298.15 K (Hartree): -458.944545
Free energy at 298.15 K (Hartree): -458.98596
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1679.5039931581
Atomization energy at 298.15 K (kcal/mol): -1689.8911496351
Atomization enthalpy at 298.15 K (kcal/mol): -1699.373438134
Atomization free energy at 298.15 K (kcal/mol): -1563.781293414