Molecule SMILES: c1c2c(on1)CCO2
Rotational constants A, B, C (GHz): 4.94789, 2.09081, 1.49942
Dipole moment mu (Debye): 3.3643
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 774.5867
Zero-point vibrational energy (Hartree): 0.09787
Internal energy at 0 K (Hartree): -398.571223
Internal energy at 298.15 K (Hartree): -398.565302
Enthalpy at 298.15 K (Hartree): -398.564358
Free energy at 298.15 K (Hartree): -398.601674
Heat capacity at 298.15 K (cal/mol K): 21.969
Atomization energy at 0 K (kcal/mol): -1332.188429311
Atomization energy at 298.15 K (kcal/mol): -1340.027271739
Atomization enthalpy at 298.15 K (kcal/mol): -1347.1388312361
Atomization free energy at 298.15 K (kcal/mol): -1244.032199937