Molecule SMILES: NC1=COC=C([O-])C1=[NH2+]
Rotational constants A, B, C (GHz): 2.35939, 1.87773, 1.04893
Dipole moment mu (Debye): 5.6916
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1323
Electronic spatial extent r2 (Bohr^2): 1060.4565
Zero-point vibrational energy (Hartree): 0.114142
Internal energy at 0 K (Hartree): -453.966985
Internal energy at 298.15 K (Hartree): -453.959149
Enthalpy at 298.15 K (Hartree): -453.958205
Free energy at 298.15 K (Hartree): -453.998927
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1527.7378039631
Atomization energy at 298.15 K (kcal/mol): -1536.152072144
Atomization enthalpy at 298.15 K (kcal/mol): -1544.448996142
Atomization free energy at 298.15 K (kcal/mol): -1424.396484298