Molecule SMILES: c1c(c2c(o1)CCO2)N
Rotational constants A, B, C (GHz): 3.06725, 1.61325, 1.07466
Dipole moment mu (Debye): 1.1221
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1071.3782
Zero-point vibrational energy (Hartree): 0.12656
Internal energy at 0 K (Hartree): -437.886489
Internal energy at 298.15 K (Hartree): -437.878842
Enthalpy at 298.15 K (Hartree): -437.877898
Free energy at 298.15 K (Hartree): -437.918679
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1625.830010843
Atomization energy at 298.15 K (kcal/mol): -1635.252058478
Atomization enthalpy at 298.15 K (kcal/mol): -1644.141978481
Atomization free energy at 298.15 K (kcal/mol): -1516.266939443