Molecule SMILES: CNCC([NH2+]C)C([O-])=O
Rotational constants A, B, C (GHz): 2.11934, 1.032, 0.79053
Dipole moment mu (Debye): 4.9416
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1526.9277
Zero-point vibrational energy (Hartree): 0.182578
Internal energy at 0 K (Hartree): -457.561783
Internal energy at 298.15 K (Hartree): -457.551409
Enthalpy at 298.15 K (Hartree): -457.550465
Free energy at 298.15 K (Hartree): -457.597833
Heat capacity at 298.15 K (cal/mol K): 36.604
Atomization energy at 0 K (kcal/mol): -1899.951042403
Atomization energy at 298.15 K (kcal/mol): -1912.1040092061
Atomization enthalpy at 298.15 K (kcal/mol): -1923.958909234
Atomization free energy at 298.15 K (kcal/mol): -1759.074644394