Molecule SMILES: CC(C)c1c(cco1)O
Rotational constants A, B, C (GHz): 2.48409, 1.31168, 1.0558
Dipole moment mu (Debye): 1.6032
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1226.8957
Zero-point vibrational energy (Hartree): 0.158053
Internal energy at 0 K (Hartree): -423.05914
Internal energy at 298.15 K (Hartree): -423.049643
Enthalpy at 298.15 K (Hartree): -423.048698
Free energy at 298.15 K (Hartree): -423.093847
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1882.4316186321
Atomization energy at 298.15 K (kcal/mol): -1893.3590603581
Atomization enthalpy at 298.15 K (kcal/mol): -1904.027340867
Atomization free energy at 298.15 K (kcal/mol): -1754.699651646