Molecule SMILES: COC1C2OC1C2(C)O
Rotational constants A, B, C (GHz): 3.63077, 1.1369, 0.99794
Dipole moment mu (Debye): 2.4243
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1240.7006
Zero-point vibrational energy (Hartree): 0.156633
Internal energy at 0 K (Hartree): -460.07431
Internal energy at 298.15 K (Hartree): -460.065402
Enthalpy at 298.15 K (Hartree): -460.064458
Free energy at 298.15 K (Hartree): -460.107847
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1755.2750773991
Atomization energy at 298.15 K (kcal/mol): -1766.571494417
Atomization enthalpy at 298.15 K (kcal/mol): -1777.240402435
Atomization free energy at 298.15 K (kcal/mol): -1626.552901211