Molecule SMILES: NC=[NH+]C1=CC=C([O-])O1
Rotational constants A, B, C (GHz): 4.82389, 0.89337, 0.75681
Dipole moment mu (Debye): 6.9444
Isotropic polarizability alpha (Bohr^3): 99.18
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1063
Electronic spatial extent r2 (Bohr^2): 1422.4272
Zero-point vibrational energy (Hartree): 0.112311
Internal energy at 0 K (Hartree): -453.951698
Internal energy at 298.15 K (Hartree): -453.943177
Enthalpy at 298.15 K (Hartree): -453.942233
Free energy at 298.15 K (Hartree): -453.986962
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1518.1450738801
Atomization energy at 298.15 K (kcal/mol): -1526.1294983961
Atomization enthalpy at 298.15 K (kcal/mol): -1534.426422394
Atomization free energy at 298.15 K (kcal/mol): -1416.888339113