Molecule SMILES: C1OC1C12COCC1O2
Rotational constants A, B, C (GHz): 4.18744, 1.2122, 1.06644
Dipole moment mu (Debye): 3.2768
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1124.7862
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -458.914111
Internal energy at 298.15 K (Hartree): -458.906515
Enthalpy at 298.15 K (Hartree): -458.905571
Free energy at 298.15 K (Hartree): -458.946643
Heat capacity at 298.15 K (cal/mol K): 28.494
Atomization energy at 0 K (kcal/mol): -1655.0913830221
Atomization energy at 298.15 K (kcal/mol): -1665.4339863601
Atomization enthalpy at 298.15 K (kcal/mol): -1674.9169023681
Atomization free energy at 298.15 K (kcal/mol): -1539.1095220611