Molecule SMILES: NC(=[NH2+])C1=CC(=O)N[CH-]1
Rotational constants A, B, C (GHz): 4.21735, 1.03514, 0.84294
Dipole moment mu (Debye): 9.819
Isotropic polarizability alpha (Bohr^3): 88.77
HOMO energy (Hartree): -0.1341
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.0886
Electronic spatial extent r2 (Bohr^2): 1293.9095
Zero-point vibrational energy (Hartree): 0.125094
Internal energy at 0 K (Hartree): -434.092954
Internal energy at 298.15 K (Hartree): -434.084441
Enthalpy at 298.15 K (Hartree): -434.083497
Free energy at 298.15 K (Hartree): -434.125733
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1594.513546689
Atomization energy at 298.15 K (kcal/mol): -1603.3915440211
Atomization enthalpy at 298.15 K (kcal/mol): -1612.281464024
Atomization free energy at 298.15 K (kcal/mol): -1484.9598879241