Molecule SMILES: COC1CCOC1OC
Rotational constants A, B, C (GHz): 2.37546, 1.31533, 0.95977
Dipole moment mu (Debye): 1.3639
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1308.0073
Zero-point vibrational energy (Hartree): 0.181559
Internal energy at 0 K (Hartree): -461.348755
Internal energy at 298.15 K (Hartree): -461.338887
Enthalpy at 298.15 K (Hartree): -461.337942
Free energy at 298.15 K (Hartree): -461.384289
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1927.1491649901
Atomization energy at 298.15 K (kcal/mol): -1939.6202788561
Atomization enthalpy at 298.15 K (kcal/mol): -1951.4745513751
Atomization free energy at 298.15 K (kcal/mol): -1786.309162503