Molecule SMILES: COC1CCOCC1C
Rotational constants A, B, C (GHz): 2.56361, 1.26204, 0.98965
Dipole moment mu (Debye): 1.7069
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1300.4681
Zero-point vibrational energy (Hartree): 0.206322
Internal energy at 0 K (Hartree): -425.428476
Internal energy at 298.15 K (Hartree): -425.418997
Enthalpy at 298.15 K (Hartree): -425.418052
Free energy at 298.15 K (Hartree): -425.462609
Heat capacity at 298.15 K (cal/mol K): 35.791
Atomization energy at 0 K (kcal/mol): -2113.508042828
Atomization energy at 298.15 K (kcal/mol): -2128.0009906921
Atomization enthalpy at 298.15 K (kcal/mol): -2141.041255221
Atomization free energy at 298.15 K (kcal/mol): -1958.673962132