Molecule SMILES: OC1C2CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.6954, 1.46697, 1.28675
Dipole moment mu (Debye): 2.5507
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1048.8323
Zero-point vibrational energy (Hartree): 0.160707
Internal energy at 0 K (Hartree): -460.141744
Internal energy at 298.15 K (Hartree): -460.133774
Enthalpy at 298.15 K (Hartree): -460.13283
Free energy at 298.15 K (Hartree): -460.173547
Heat capacity at 298.15 K (cal/mol K): 32.522
Atomization energy at 0 K (kcal/mol): -1797.5905193051
Atomization energy at 298.15 K (kcal/mol): -1809.475539765
Atomization enthalpy at 298.15 K (kcal/mol): -1820.144447783
Atomization free energy at 298.15 K (kcal/mol): -1667.7802425111