Molecule SMILES: CC1=CC(C)(O)C(O)C1
Rotational constants A, B, C (GHz): 2.47994, 1.327, 1.06328
Dipole moment mu (Debye): 2.8036
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1238.4836
Zero-point vibrational energy (Hartree): 0.181013
Internal energy at 0 K (Hartree): -424.251062
Internal energy at 298.15 K (Hartree): -424.241471
Enthalpy at 298.15 K (Hartree): -424.240527
Free energy at 298.15 K (Hartree): -424.284782
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -2002.5217810161
Atomization energy at 298.15 K (kcal/mol): -2015.1673423841
Atomization enthalpy at 298.15 K (kcal/mol): -2027.022242412
Atomization free energy at 298.15 K (kcal/mol): -1860.7995008751