Molecule SMILES: CC1C(C)C2(O)COC12
Rotational constants A, B, C (GHz): 2.18312, 1.64621, 1.30664
Dipole moment mu (Debye): 0.7377
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1099.0964
Zero-point vibrational energy (Hartree): 0.181359
Internal energy at 0 K (Hartree): -424.195141
Internal energy at 298.15 K (Hartree): -424.185983
Enthalpy at 298.15 K (Hartree): -424.185039
Free energy at 298.15 K (Hartree): -424.228733
Heat capacity at 298.15 K (cal/mol K): 35.224
Atomization energy at 0 K (kcal/mol): -1967.430850227
Atomization energy at 298.15 K (kcal/mol): -1980.3481229921
Atomization enthalpy at 298.15 K (kcal/mol): -1992.2030230201
Atomization free energy at 298.15 K (kcal/mol): -1825.628248934