Molecule SMILES: C[NH2+]CC(=O)[CH-]C=O
Rotational constants A, B, C (GHz): 7.88719, 0.79344, 0.73786
Dipole moment mu (Debye): 7.0835
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1494.5237
Zero-point vibrational energy (Hartree): 0.141351
Internal energy at 0 K (Hartree): -401.006979
Internal energy at 298.15 K (Hartree): -400.998114
Enthalpy at 298.15 K (Hartree): -400.99717
Free energy at 298.15 K (Hartree): -401.041024
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1604.944001287
Atomization energy at 298.15 K (kcal/mol): -1614.489668195
Atomization enthalpy at 298.15 K (kcal/mol): -1623.973211712
Atomization free energy at 298.15 K (kcal/mol): -1492.301115715