Molecule SMILES: [O-]C1=CC2=C(C[NH2+]C2)O1
Rotational constants A, B, C (GHz): 4.56545, 1.21928, 0.98521
Dipole moment mu (Debye): 13.4634
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.1263
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.1114
Electronic spatial extent r2 (Bohr^2): 1141.5754
Zero-point vibrational energy (Hartree): 0.126449
Internal energy at 0 K (Hartree): -437.84818
Internal energy at 298.15 K (Hartree): -437.840845
Enthalpy at 298.15 K (Hartree): -437.839901
Free energy at 298.15 K (Hartree): -437.880144
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1601.7907685621
Atomization energy at 298.15 K (kcal/mol): -1611.4085990051
Atomization enthalpy at 298.15 K (kcal/mol): -1620.298519008
Atomization free energy at 298.15 K (kcal/mol): -1492.0858801281