Molecule SMILES: C[NH2+]C(CN)CC([O-])=O
Rotational constants A, B, C (GHz): 2.77982, 0.94123, 0.79497
Dipole moment mu (Debye): 6.83
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1484.022
Zero-point vibrational energy (Hartree): 0.183133
Internal energy at 0 K (Hartree): -457.567138
Internal energy at 298.15 K (Hartree): -457.556927
Enthalpy at 298.15 K (Hartree): -457.555983
Free energy at 298.15 K (Hartree): -457.602893
Heat capacity at 298.15 K (cal/mol K): 36.725
Atomization energy at 0 K (kcal/mol): -1903.311353098
Atomization energy at 298.15 K (kcal/mol): -1915.566603868
Atomization enthalpy at 298.15 K (kcal/mol): -1927.4215038961
Atomization free energy at 298.15 K (kcal/mol): -1762.249839934