Molecule SMILES: C1C2C3COCC1OC23
Rotational constants A, B, C (GHz): 2.51207, 2.08674, 1.65293
Dipole moment mu (Debye): 2.1474
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 901.112
Zero-point vibrational energy (Hartree): 0.163214
Internal energy at 0 K (Hartree): -423.012176
Internal energy at 298.15 K (Hartree): -423.005599
Enthalpy at 298.15 K (Hartree): -423.004655
Free energy at 298.15 K (Hartree): -423.042823
Heat capacity at 298.15 K (cal/mol K): 27.537
Atomization energy at 0 K (kcal/mol): -1852.9612859561
Atomization energy at 298.15 K (kcal/mol): -1865.7210539621
Atomization enthalpy at 298.15 K (kcal/mol): -1876.3899619801
Atomization free energy at 298.15 K (kcal/mol): -1722.68163243