Molecule SMILES: C[NH+]=C(N)OCC([O-])=O
Rotational constants A, B, C (GHz): 4.795, 0.70895, 0.6226
Dipole moment mu (Debye): 16.7373
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.1667
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1391
Electronic spatial extent r2 (Bohr^2): 1721.3005
Zero-point vibrational energy (Hartree): 0.13283
Internal energy at 0 K (Hartree): -492.271777
Internal energy at 298.15 K (Hartree): -492.261109
Enthalpy at 298.15 K (Hartree): -492.260165
Free energy at 298.15 K (Hartree): -492.309476
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1581.979054414
Atomization energy at 298.15 K (kcal/mol): -1590.392695086
Atomization enthalpy at 298.15 K (kcal/mol): -1599.875611094
Atomization free energy at 298.15 K (kcal/mol): -1468.623318618