Molecule SMILES: [O-]C1=COC2=C1C[NH2+]C2
Rotational constants A, B, C (GHz): 3.10805, 1.53102, 1.05278
Dipole moment mu (Debye): 13.1824
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.1153
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.0955
Electronic spatial extent r2 (Bohr^2): 1081.0301
Zero-point vibrational energy (Hartree): 0.126623
Internal energy at 0 K (Hartree): -437.810259
Internal energy at 298.15 K (Hartree): -437.802855
Enthalpy at 298.15 K (Hartree): -437.801911
Free energy at 298.15 K (Hartree): -437.842322
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1577.994999773
Atomization energy at 298.15 K (kcal/mol): -1587.569532095
Atomization enthalpy at 298.15 K (kcal/mol): -1596.459452098
Atomization free energy at 298.15 K (kcal/mol): -1468.35223473