Molecule SMILES: C[NH+]=C(N)C(O)C([O-])=O
Rotational constants A, B, C (GHz): 2.47188, 1.34115, 0.93313
Dipole moment mu (Debye): 8.8784
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1230.0398
Zero-point vibrational energy (Hartree): 0.134441
Internal energy at 0 K (Hartree): -492.329519
Internal energy at 298.15 K (Hartree): -492.320274
Enthalpy at 298.15 K (Hartree): -492.31933
Free energy at 298.15 K (Hartree): -492.363725
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1618.2126790921
Atomization energy at 298.15 K (kcal/mol): -1627.519265071
Atomization enthalpy at 298.15 K (kcal/mol): -1637.002181079
Atomization free energy at 298.15 K (kcal/mol): -1502.665054359