Molecule SMILES: OC1CC2OCC1CO2
Rotational constants A, B, C (GHz): 2.58921, 1.63193, 1.62365
Dipole moment mu (Debye): 2.1775
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 952.723
Zero-point vibrational energy (Hartree): 0.162219
Internal energy at 0 K (Hartree): -460.169896
Internal energy at 298.15 K (Hartree): -460.162447
Enthalpy at 298.15 K (Hartree): -460.161503
Free energy at 298.15 K (Hartree): -460.201848
Heat capacity at 298.15 K (cal/mol K): 29.619
Atomization energy at 0 K (kcal/mol): -1815.2561526731
Atomization energy at 298.15 K (kcal/mol): -1827.468105322
Atomization enthalpy at 298.15 K (kcal/mol): -1838.13701334
Atomization free energy at 298.15 K (kcal/mol): -1685.53937472