Molecule SMILES: CC(C)(CO)OC1CC1
Rotational constants A, B, C (GHz): 3.41623, 0.89013, 0.87926
Dipole moment mu (Debye): 0.4578
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1472.9696
Zero-point vibrational energy (Hartree): 0.202227
Internal energy at 0 K (Hartree): -425.401546
Internal energy at 298.15 K (Hartree): -425.390716
Enthalpy at 298.15 K (Hartree): -425.389772
Free energy at 298.15 K (Hartree): -425.437751
Heat capacity at 298.15 K (cal/mol K): 40.107
Atomization energy at 0 K (kcal/mol): -2096.6092254581
Atomization energy at 298.15 K (kcal/mol): -2110.2544086631
Atomization enthalpy at 298.15 K (kcal/mol): -2123.2953007011
Atomization free energy at 298.15 K (kcal/mol): -1943.07534341