Molecule SMILES: OC1C2C3OC3CC12O
Rotational constants A, B, C (GHz): 2.52723, 1.7879, 1.41184
Dipole moment mu (Debye): 1.9209
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 951.5639
Zero-point vibrational energy (Hartree): 0.136155
Internal energy at 0 K (Hartree): -458.925217
Internal energy at 298.15 K (Hartree): -458.917789
Enthalpy at 298.15 K (Hartree): -458.916845
Free energy at 298.15 K (Hartree): -458.956621
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1662.0604979761
Atomization energy at 298.15 K (kcal/mol): -1672.5085228261
Atomization enthalpy at 298.15 K (kcal/mol): -1681.9914388341
Atomization free energy at 298.15 K (kcal/mol): -1545.370806863