Molecule SMILES: [NH2+]=CNC1=CC(=O)N[CH-]1
Rotational constants A, B, C (GHz): 5.25174, 0.82502, 0.71333
Dipole moment mu (Debye): 11.5814
Isotropic polarizability alpha (Bohr^3): 105.83
HOMO energy (Hartree): -0.1216
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.074
Electronic spatial extent r2 (Bohr^2): 1495.1554
Zero-point vibrational energy (Hartree): 0.12391
Internal energy at 0 K (Hartree): -434.057513
Internal energy at 298.15 K (Hartree): -434.048571
Enthalpy at 298.15 K (Hartree): -434.047627
Free energy at 298.15 K (Hartree): -434.091047
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1572.27400022
Atomization energy at 298.15 K (kcal/mol): -1580.882796191
Atomization enthalpy at 298.15 K (kcal/mol): -1589.772716194
Atomization free energy at 298.15 K (kcal/mol): -1463.19411075