Molecule SMILES: NC1=CC([O-])=C(C[NH3+])O1
Rotational constants A, B, C (GHz): 3.80829, 0.85637, 0.7019
Dipole moment mu (Debye): 4.843
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1577.818
Zero-point vibrational energy (Hartree): 0.132783
Internal energy at 0 K (Hartree): -455.178157
Internal energy at 298.15 K (Hartree): -455.16751
Enthalpy at 298.15 K (Hartree): -455.166566
Free energy at 298.15 K (Hartree): -455.214232
Heat capacity at 298.15 K (cal/mol K): 37.748
Atomization energy at 0 K (kcal/mol): -1659.9075145971
Atomization energy at 298.15 K (kcal/mol): -1668.334960467
Atomization enthalpy at 298.15 K (kcal/mol): -1677.817876475
Atomization free energy at 298.15 K (kcal/mol): -1545.788727857