Molecule SMILES: OCC(O)C12CC1OC2
Rotational constants A, B, C (GHz): 3.53881, 1.01356, 0.88726
Dipole moment mu (Debye): 1.6086
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1318.0699
Zero-point vibrational energy (Hartree): 0.1583
Internal energy at 0 K (Hartree): -460.101005
Internal energy at 298.15 K (Hartree): -460.092129
Enthalpy at 298.15 K (Hartree): -460.091185
Free energy at 298.15 K (Hartree): -460.135076
Heat capacity at 298.15 K (cal/mol K): 33.424
Atomization energy at 0 K (kcal/mol): -1772.0264301541
Atomization energy at 298.15 K (kcal/mol): -1783.34292746
Atomization enthalpy at 298.15 K (kcal/mol): -1794.011835478
Atomization free energy at 298.15 K (kcal/mol): -1643.6393437721