Molecule SMILES: [NH3+]CC(OC=N)C([O-])=O
Rotational constants A, B, C (GHz): 2.03571, 1.80296, 1.26465
Dipole moment mu (Debye): 2.8487
Isotropic polarizability alpha (Bohr^3): 64.28
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1041.6503
Zero-point vibrational energy (Hartree): 0.137537
Internal energy at 0 K (Hartree): -492.315854
Internal energy at 298.15 K (Hartree): -492.307298
Enthalpy at 298.15 K (Hartree): -492.306354
Free energy at 298.15 K (Hartree): -492.349284
Heat capacity at 298.15 K (cal/mol K): 31.586
Atomization energy at 0 K (kcal/mol): -1609.6377686071
Atomization energy at 298.15 K (kcal/mol): -1619.376708287
Atomization enthalpy at 298.15 K (kcal/mol): -1628.859624295
Atomization free energy at 298.15 K (kcal/mol): -1493.6031968901