Molecule SMILES: COC1COCC1OC
Rotational constants A, B, C (GHz): 2.16689, 1.36821, 0.94226
Dipole moment mu (Debye): 1.5068
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1319.2413
Zero-point vibrational energy (Hartree): 0.181101
Internal energy at 0 K (Hartree): -461.332462
Internal energy at 298.15 K (Hartree): -461.322543
Enthalpy at 298.15 K (Hartree): -461.321599
Free energy at 298.15 K (Hartree): -461.368074
Heat capacity at 298.15 K (cal/mol K): 34.729
Atomization energy at 0 K (kcal/mol): -1916.9251608531
Atomization energy at 298.15 K (kcal/mol): -1929.36427176
Atomization enthalpy at 298.15 K (kcal/mol): -1941.2191717881
Atomization free energy at 298.15 K (kcal/mol): -1776.134104068