Molecule SMILES: NC(=[NH2+])C1=CNC=C1[O-]
Rotational constants A, B, C (GHz): 2.75568, 1.55059, 0.99432
Dipole moment mu (Debye): 4.8309
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1122.7075
Zero-point vibrational energy (Hartree): 0.126723
Internal energy at 0 K (Hartree): -434.118195
Internal energy at 298.15 K (Hartree): -434.110244
Enthalpy at 298.15 K (Hartree): -434.1093
Free energy at 298.15 K (Hartree): -434.150484
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1610.352501358
Atomization energy at 298.15 K (kcal/mol): -1619.5831587481
Atomization enthalpy at 298.15 K (kcal/mol): -1628.473078751
Atomization free energy at 298.15 K (kcal/mol): -1500.491363183