Molecule SMILES: C1OC23COCC2OC13
Rotational constants A, B, C (GHz): 3.23347, 1.7141, 1.36705
Dipole moment mu (Debye): 0.6328
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 944.9738
Zero-point vibrational energy (Hartree): 0.137504
Internal energy at 0 K (Hartree): -458.914053
Internal energy at 298.15 K (Hartree): -458.907263
Enthalpy at 298.15 K (Hartree): -458.906319
Free energy at 298.15 K (Hartree): -458.945197
Heat capacity at 298.15 K (cal/mol K): 26.887
Atomization energy at 0 K (kcal/mol): -1655.0549875001
Atomization energy at 298.15 K (kcal/mol): -1665.903363092
Atomization enthalpy at 298.15 K (kcal/mol): -1675.3862791
Atomization free energy at 298.15 K (kcal/mol): -1538.2021440471