Molecule SMILES: OC12C3CC1(O)COC23
Rotational constants A, B, C (GHz): 2.1726, 2.0332, 1.65264
Dipole moment mu (Debye): 2.5918
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 906.0248
Zero-point vibrational energy (Hartree): 0.135729
Internal energy at 0 K (Hartree): -458.917321
Internal energy at 298.15 K (Hartree): -458.909618
Enthalpy at 298.15 K (Hartree): -458.908674
Free energy at 298.15 K (Hartree): -458.948937
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1657.1056869121
Atomization energy at 298.15 K (kcal/mol): -1667.381146787
Atomization enthalpy at 298.15 K (kcal/mol): -1676.864062795
Atomization free energy at 298.15 K (kcal/mol): -1540.5490277071