Molecule SMILES: O=C1CC2OC1CCO2
Rotational constants A, B, C (GHz): 2.632, 1.77747, 1.56081
Dipole moment mu (Debye): 1.0197
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 916.5396
Zero-point vibrational energy (Hartree): 0.138331
Internal energy at 0 K (Hartree): -458.992406
Internal energy at 298.15 K (Hartree): -458.985611
Enthalpy at 298.15 K (Hartree): -458.984666
Free energy at 298.15 K (Hartree): -459.02352
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1704.2222001771
Atomization energy at 298.15 K (kcal/mol): -1715.0674382241
Atomization enthalpy at 298.15 K (kcal/mol): -1724.5497267231
Atomization free energy at 298.15 K (kcal/mol): -1587.350531454