Molecule SMILES: C[NH+]=C(N)C(CO)=N[O-]
Rotational constants A, B, C (GHz): 2.15155, 1.25146, 0.82321
Dipole moment mu (Debye): 6.7235
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1661
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.138
Electronic spatial extent r2 (Bohr^2): 1374.4106
Zero-point vibrational energy (Hartree): 0.146276
Internal energy at 0 K (Hartree): -472.353932
Internal energy at 298.15 K (Hartree): -472.343768
Enthalpy at 298.15 K (Hartree): -472.342824
Free energy at 298.15 K (Hartree): -472.389221
Heat capacity at 298.15 K (cal/mol K): 36.302
Atomization energy at 0 K (kcal/mol): -1621.261117814
Atomization energy at 298.15 K (kcal/mol): -1630.879575766
Atomization enthalpy at 298.15 K (kcal/mol): -1640.955487779
Atomization free energy at 298.15 K (kcal/mol): -1499.655521195