Molecule SMILES: C[NH2+]CC(=N[O-])C(N)=O
Rotational constants A, B, C (GHz): 2.85012, 1.08507, 0.81252
Dipole moment mu (Debye): 4.8528
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1389.3562
Zero-point vibrational energy (Hartree): 0.14611
Internal energy at 0 K (Hartree): -472.366304
Internal energy at 298.15 K (Hartree): -472.357117
Enthalpy at 298.15 K (Hartree): -472.356172
Free energy at 298.15 K (Hartree): -472.400221
Heat capacity at 298.15 K (cal/mol K): 33.833
Atomization energy at 0 K (kcal/mol): -1629.0246591621
Atomization energy at 298.15 K (kcal/mol): -1639.256193407
Atomization enthalpy at 298.15 K (kcal/mol): -1649.3314779111
Atomization free energy at 298.15 K (kcal/mol): -1506.5581201951