Molecule SMILES: NC(=[NH2+])C1=C([O-])C=CN1
Rotational constants A, B, C (GHz): 2.76831, 1.56676, 1.00377
Dipole moment mu (Debye): 5.4655
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1116.2943
Zero-point vibrational energy (Hartree): 0.126655
Internal energy at 0 K (Hartree): -434.117808
Internal energy at 298.15 K (Hartree): -434.109773
Enthalpy at 298.15 K (Hartree): -434.108829
Free energy at 298.15 K (Hartree): -434.150007
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1610.1096553751
Atomization energy at 298.15 K (kcal/mol): -1619.2876020091
Atomization enthalpy at 298.15 K (kcal/mol): -1628.177522012
Atomization free energy at 298.15 K (kcal/mol): -1500.19204139