Molecule SMILES: OCCOC1CC2OC12
Rotational constants A, B, C (GHz): 2.93592, 1.28746, 1.12355
Dipole moment mu (Debye): 2.9678
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1148.7286
Zero-point vibrational energy (Hartree): 0.15883
Internal energy at 0 K (Hartree): -460.100529
Internal energy at 298.15 K (Hartree): -460.092112
Enthalpy at 298.15 K (Hartree): -460.091168
Free energy at 298.15 K (Hartree): -460.13422
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1771.7277358701
Atomization energy at 298.15 K (kcal/mol): -1783.332259807
Atomization enthalpy at 298.15 K (kcal/mol): -1794.001167825
Atomization free energy at 298.15 K (kcal/mol): -1643.1021960681