Molecule SMILES: CC1OCC2OCC1O2
Rotational constants A, B, C (GHz): 2.81807, 1.72247, 1.52028
Dipole moment mu (Debye): 1.2707
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 957.7824
Zero-point vibrational energy (Hartree): 0.161529
Internal energy at 0 K (Hartree): -460.168346
Internal energy at 298.15 K (Hartree): -460.16097
Enthalpy at 298.15 K (Hartree): -460.160026
Free energy at 298.15 K (Hartree): -460.199864
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1814.2835137231
Atomization energy at 298.15 K (kcal/mol): -1826.541274529
Atomization enthalpy at 298.15 K (kcal/mol): -1837.210182547
Atomization free energy at 298.15 K (kcal/mol): -1684.294396864