Molecule SMILES: OCC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.63841, 1.37984, 1.30687
Dipole moment mu (Debye): 0.3763
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1072.5335
Zero-point vibrational energy (Hartree): 0.160661
Internal energy at 0 K (Hartree): -460.126853
Internal energy at 298.15 K (Hartree): -460.118818
Enthalpy at 298.15 K (Hartree): -460.117873
Free energy at 298.15 K (Hartree): -460.159619
Heat capacity at 298.15 K (cal/mol K): 30.713
Atomization energy at 0 K (kcal/mol): -1788.2462827861
Atomization energy at 298.15 K (kcal/mol): -1800.090515161
Atomization enthalpy at 298.15 K (kcal/mol): -1810.75879567
Atomization free energy at 298.15 K (kcal/mol): -1659.0402971591