Molecule SMILES: c1c(c2c([nH]1)CCO2)N
Rotational constants A, B, C (GHz): 3.0264, 1.60749, 1.0686
Dipole moment mu (Debye): 2.311
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.1715
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1089.9177
Zero-point vibrational energy (Hartree): 0.138707
Internal energy at 0 K (Hartree): -418.019369
Internal energy at 298.15 K (Hartree): -418.01126
Enthalpy at 298.15 K (Hartree): -418.010316
Free energy at 298.15 K (Hartree): -418.051858
Heat capacity at 298.15 K (cal/mol K): 30.702
Atomization energy at 0 K (kcal/mol): -1696.942468268
Atomization energy at 298.15 K (kcal/mol): -1706.963159489
Atomization enthalpy at 298.15 K (kcal/mol): -1716.446075497
Atomization free energy at 298.15 K (kcal/mol): -1580.829457926