Molecule SMILES: CCC(N)(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.14903, 1.42187, 1.05923
Dipole moment mu (Debye): 5.5473
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1229.5616
Zero-point vibrational energy (Hartree): 0.182653
Internal energy at 0 K (Hartree): -457.576037
Internal energy at 298.15 K (Hartree): -457.565934
Enthalpy at 298.15 K (Hartree): -457.56499
Free energy at 298.15 K (Hartree): -457.611225
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -1908.895555689
Atomization energy at 298.15 K (kcal/mol): -1921.2185774311
Atomization enthalpy at 298.15 K (kcal/mol): -1933.073477459
Atomization free energy at 298.15 K (kcal/mol): -1767.478244922