Molecule SMILES: C[NH+]=C(N)C(C)C([O-])=O
Rotational constants A, B, C (GHz): 1.59297, 1.23945, 0.82613
Dipole moment mu (Debye): 0.7752
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1454.253
Zero-point vibrational energy (Hartree): 0.15541
Internal energy at 0 K (Hartree): -456.398986
Internal energy at 298.15 K (Hartree): -456.386904
Enthalpy at 298.15 K (Hartree): -456.38596
Free energy at 298.15 K (Hartree): -456.439391
Heat capacity at 298.15 K (cal/mol K): 39.144
Atomization energy at 0 K (kcal/mol): -1798.137079644
Atomization energy at 298.15 K (kcal/mol): -1807.4411555871
Atomization enthalpy at 298.15 K (kcal/mol): -1818.110063605
Atomization free energy at 298.15 K (kcal/mol): -1673.364445102