Molecule SMILES: OCC12CC1OC2
Rotational constants A, B, C (GHz): 5.68561, 1.97138, 1.73841
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 56.71
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 737.63
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -345.597078
Internal energy at 298.15 K (Hartree): -345.590396
Enthalpy at 298.15 K (Hartree): -345.589451
Free energy at 298.15 K (Hartree): -345.627749
Heat capacity at 298.15 K (cal/mol K): 24.762
Atomization energy at 0 K (kcal/mol): -1400.5222768841
Atomization energy at 298.15 K (kcal/mol): -1409.6606904511
Atomization enthalpy at 298.15 K (kcal/mol): -1417.958241958
Atomization free energy at 298.15 K (kcal/mol): -1301.8828821561