Molecule SMILES: OCC1CCC2OC12
Rotational constants A, B, C (GHz): 4.23439, 1.51445, 1.26105
Dipole moment mu (Debye): 0.9851
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 980.6982
Zero-point vibrational energy (Hartree): 0.154866
Internal energy at 0 K (Hartree): -384.930113
Internal energy at 298.15 K (Hartree): -384.922587
Enthalpy at 298.15 K (Hartree): -384.921643
Free energy at 298.15 K (Hartree): -384.962026
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1705.3140658371
Atomization energy at 298.15 K (kcal/mol): -1716.589147549
Atomization enthalpy at 298.15 K (kcal/mol): -1726.665687071
Atomization free energy at 298.15 K (kcal/mol): -1584.95595711