Molecule SMILES: OC1C2OCC1(O)CO2
Rotational constants A, B, C (GHz): 2.20334, 2.03128, 1.59038
Dipole moment mu (Debye): 1.0436
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 905.3916
Zero-point vibrational energy (Hartree): 0.137329
Internal energy at 0 K (Hartree): -496.091425
Internal energy at 298.15 K (Hartree): -496.084063
Enthalpy at 298.15 K (Hartree): -496.083119
Free energy at 298.15 K (Hartree): -496.122738
Heat capacity at 298.15 K (cal/mol K): 29.729
Atomization energy at 0 K (kcal/mol): -1629.6816610851
Atomization energy at 298.15 K (kcal/mol): -1640.17047402
Atomization enthalpy at 298.15 K (kcal/mol): -1649.653390028
Atomization free energy at 298.15 K (kcal/mol): -1512.6788429811