Molecule SMILES: NC=[NH+]CC(C=O)=N[O-]
Rotational constants A, B, C (GHz): 3.82836, 0.77166, 0.65794
Dipole moment mu (Debye): 8.4782
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0653
HOMO-LUMO gap (Hartree): 0.1599
Electronic spatial extent r2 (Bohr^2): 1616.996
Zero-point vibrational energy (Hartree): 0.122453
Internal energy at 0 K (Hartree): -471.152062
Internal energy at 298.15 K (Hartree): -471.142488
Enthalpy at 298.15 K (Hartree): -471.141544
Free energy at 298.15 K (Hartree): -471.187384
Heat capacity at 298.15 K (cal/mol K): 33.044
Atomization energy at 0 K (kcal/mol): -1494.928495898
Atomization energy at 298.15 K (kcal/mol): -1503.1400786721
Atomization enthalpy at 298.15 K (kcal/mol): -1512.029998675
Atomization free energy at 298.15 K (kcal/mol): -1386.714568848