Molecule SMILES: CC1(CO1)C1OC2CC12
Rotational constants A, B, C (GHz): 3.1392, 1.3661, 1.2692
Dipole moment mu (Debye): 1.9865
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1083.2121
Zero-point vibrational energy (Hartree): 0.158099
Internal energy at 0 K (Hartree): -422.959935
Internal energy at 298.15 K (Hartree): -422.951726
Enthalpy at 298.15 K (Hartree): -422.950782
Free energy at 298.15 K (Hartree): -422.992714
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1820.179588287
Atomization energy at 298.15 K (kcal/mol): -1831.915261605
Atomization enthalpy at 298.15 K (kcal/mol): -1842.584169623
Atomization free energy at 298.15 K (kcal/mol): -1691.237783949