Molecule SMILES: CC([NH3+])C(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.96499, 1.66729, 1.12212
Dipole moment mu (Debye): 5.2681
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1048.3781
Zero-point vibrational energy (Hartree): 0.154248
Internal energy at 0 K (Hartree): -418.291638
Internal energy at 298.15 K (Hartree): -418.282659
Enthalpy at 298.15 K (Hartree): -418.281715
Free energy at 298.15 K (Hartree): -418.325241
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1634.62329446
Atomization energy at 298.15 K (kcal/mol): -1644.9853505771
Atomization enthalpy at 298.15 K (kcal/mol): -1655.0618900991
Atomization free energy at 298.15 K (kcal/mol): -1514.7094621051