Molecule SMILES: C1OC23COC(C2)OC13
Rotational constants A, B, C (GHz): 3.11171, 1.90731, 1.58362
Dipole moment mu (Debye): 0.8264
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 868.9322
Zero-point vibrational energy (Hartree): 0.138874
Internal energy at 0 K (Hartree): -458.91903
Internal energy at 298.15 K (Hartree): -458.912885
Enthalpy at 298.15 K (Hartree): -458.911941
Free energy at 298.15 K (Hartree): -458.94923
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1658.1780997931
Atomization energy at 298.15 K (kcal/mol): -1669.43121869
Atomization enthalpy at 298.15 K (kcal/mol): -1678.914134698
Atomization free energy at 298.15 K (kcal/mol): -1540.732887844