Molecule SMILES: COC1OCC2OC12C
Rotational constants A, B, C (GHz): 2.50647, 1.55604, 1.13228
Dipole moment mu (Debye): 2.5334
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1135.781
Zero-point vibrational energy (Hartree): 0.157639
Internal energy at 0 K (Hartree): -460.143267
Internal energy at 298.15 K (Hartree): -460.134282
Enthalpy at 298.15 K (Hartree): -460.133338
Free energy at 298.15 K (Hartree): -460.177117
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1798.5462155121
Atomization energy at 298.15 K (kcal/mol): -1809.794314337
Atomization enthalpy at 298.15 K (kcal/mol): -1820.463222355
Atomization free energy at 298.15 K (kcal/mol): -1670.020449641