Molecule SMILES: C[NH+]=C(N)NCC([O-])=O
Rotational constants A, B, C (GHz): 4.6987, 0.71121, 0.6254
Dipole moment mu (Debye): 8.1724
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1724.4324
Zero-point vibrational energy (Hartree): 0.147019
Internal energy at 0 K (Hartree): -472.448527
Internal energy at 298.15 K (Hartree): -472.438405
Enthalpy at 298.15 K (Hartree): -472.437461
Free energy at 298.15 K (Hartree): -472.484796
Heat capacity at 298.15 K (cal/mol K): 35.412
Atomization energy at 0 K (kcal/mol): -1680.620331669
Atomization energy at 298.15 K (kcal/mol): -1690.265144999
Atomization enthalpy at 298.15 K (kcal/mol): -1700.341057012
Atomization free energy at 298.15 K (kcal/mol): -1559.62969387