Molecule SMILES: OCC12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 5.02729, 1.31825, 1.27034
Dipole moment mu (Debye): 2.3616
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1004.4654
Zero-point vibrational energy (Hartree): 0.15337
Internal energy at 0 K (Hartree): -384.885743
Internal energy at 298.15 K (Hartree): -384.87782
Enthalpy at 298.15 K (Hartree): -384.876875
Free energy at 298.15 K (Hartree): -384.917786
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1677.471491507
Atomization energy at 298.15 K (kcal/mol): -1688.4974521461
Atomization enthalpy at 298.15 K (kcal/mol): -1698.573364159
Atomization free energy at 298.15 K (kcal/mol): -1557.1949589501