Molecule SMILES: CC[NH2+]CC(=O)[CH-]C=O
Rotational constants A, B, C (GHz): 4.29375, 0.61936, 0.60988
Dipole moment mu (Debye): 7.3607
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1891.8874
Zero-point vibrational energy (Hartree): 0.169669
Internal energy at 0 K (Hartree): -440.299207
Internal energy at 298.15 K (Hartree): -440.28907
Enthalpy at 298.15 K (Hartree): -440.288126
Free energy at 298.15 K (Hartree): -440.335542
Heat capacity at 298.15 K (cal/mol K): 35.722
Atomization energy at 0 K (kcal/mol): -1884.1290304771
Atomization energy at 298.15 K (kcal/mol): -1895.542791678
Atomization enthalpy at 298.15 K (kcal/mol): -1906.804695701
Atomization free energy at 298.15 K (kcal/mol): -1750.425060338