Molecule SMILES: CCC([NH3+])C(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.81754, 1.01235, 0.78819
Dipole moment mu (Debye): 5.3219
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1468.8794
Zero-point vibrational energy (Hartree): 0.182752
Internal energy at 0 K (Hartree): -457.579442
Internal energy at 298.15 K (Hartree): -457.569162
Enthalpy at 298.15 K (Hartree): -457.568218
Free energy at 298.15 K (Hartree): -457.615016
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -1911.032223834
Atomization energy at 298.15 K (kcal/mol): -1923.2441764831
Atomization enthalpy at 298.15 K (kcal/mol): -1935.0990765111
Atomization free energy at 298.15 K (kcal/mol): -1769.8571315411