Molecule SMILES: NC1(CNC1=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 1.92951, 1.22203, 1.08333
Dipole moment mu (Debye): 0.4099
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1219.4137
Zero-point vibrational energy (Hartree): 0.122475
Internal energy at 0 K (Hartree): -471.222116
Internal energy at 298.15 K (Hartree): -471.211675
Enthalpy at 298.15 K (Hartree): -471.210731
Free energy at 298.15 K (Hartree): -471.259634
Heat capacity at 298.15 K (cal/mol K): 34.801
Atomization energy at 0 K (kcal/mol): -1538.888011384
Atomization energy at 298.15 K (kcal/mol): -1546.5555438551
Atomization enthalpy at 298.15 K (kcal/mol): -1555.445463858
Atomization free energy at 298.15 K (kcal/mol): -1432.052094098