Molecule SMILES: NC1=[NH+]C[C-](C=O)C1=O
Rotational constants A, B, C (GHz): 3.09938, 1.33943, 0.94075
Dipole moment mu (Debye): 10.8905
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): -0.0513
HOMO-LUMO gap (Hartree): 0.1393
Electronic spatial extent r2 (Bohr^2): 1161.9885
Zero-point vibrational energy (Hartree): 0.113039
Internal energy at 0 K (Hartree): -453.979404
Internal energy at 298.15 K (Hartree): -453.971211
Enthalpy at 298.15 K (Hartree): -453.970267
Free energy at 298.15 K (Hartree): -454.012204
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1535.530838234
Atomization energy at 298.15 K (kcal/mol): -1543.721085702
Atomization enthalpy at 298.15 K (kcal/mol): -1552.0180097
Atomization free energy at 298.15 K (kcal/mol): -1432.727921291