Molecule SMILES: Cc1c(cco1)OC
Rotational constants A, B, C (GHz): 3.36573, 1.86556, 1.2187
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 973.6386
Zero-point vibrational energy (Hartree): 0.129865
Internal energy at 0 K (Hartree): -383.759698
Internal energy at 298.15 K (Hartree): -383.751646
Enthalpy at 298.15 K (Hartree): -383.750701
Free energy at 298.15 K (Hartree): -383.792686
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1598.7197395161
Atomization energy at 298.15 K (kcal/mol): -1607.887646006
Atomization enthalpy at 298.15 K (kcal/mol): -1616.777566009
Atomization free energy at 298.15 K (kcal/mol): -1492.4071647361