Molecule SMILES: C1C(CO1)OC2COC2
Rotational constants A, B, C (GHz): 5.37408, 0.75912, 0.75724
Dipole moment mu (Debye): 1.0593
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1530.7498
Zero-point vibrational energy (Hartree): 0.158606
Internal energy at 0 K (Hartree): -460.095942
Internal energy at 298.15 K (Hartree): -460.087197
Enthalpy at 298.15 K (Hartree): -460.086253
Free energy at 298.15 K (Hartree): -460.131337
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1768.8493520871
Atomization energy at 298.15 K (kcal/mol): -1780.248053072
Atomization enthalpy at 298.15 K (kcal/mol): -1790.91696109
Atomization free energy at 298.15 K (kcal/mol): -1641.293087621