Molecule SMILES: C1OC11CC2OC12
Rotational constants A, B, C (GHz): 6.30027, 2.3818, 2.1442
Dipole moment mu (Debye): 0.5434
Isotropic polarizability alpha (Bohr^3): 53.41
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 621.8216
Zero-point vibrational energy (Hartree): 0.101225
Internal energy at 0 K (Hartree): -344.38026
Internal energy at 298.15 K (Hartree): -344.374613
Enthalpy at 298.15 K (Hartree): -344.373669
Free energy at 298.15 K (Hartree): -344.409553
Heat capacity at 298.15 K (cal/mol K): 21.628
Atomization energy at 0 K (kcal/mol): -1264.8096504361
Atomization energy at 298.15 K (kcal/mol): -1272.82043033
Atomization enthalpy at 298.15 K (kcal/mol): -1279.932617336
Atomization free energy at 298.15 K (kcal/mol): -1178.676510078