Molecule SMILES: OCC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.12069, 1.20375, 0.99813
Dipole moment mu (Debye): 2.0382
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1234.8919
Zero-point vibrational energy (Hartree): 0.184205
Internal energy at 0 K (Hartree): -424.216846
Internal energy at 298.15 K (Hartree): -424.208401
Enthalpy at 298.15 K (Hartree): -424.207457
Free energy at 298.15 K (Hartree): -424.25008
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1981.050933072
Atomization energy at 298.15 K (kcal/mol): -1994.415619754
Atomization enthalpy at 298.15 K (kcal/mol): -2006.270519782
Atomization free energy at 298.15 K (kcal/mol): -1839.0236835571