Molecule SMILES: C[NH+](C)CC(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.57458, 1.08026, 0.97935
Dipole moment mu (Debye): 4.9462
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1331.728
Zero-point vibrational energy (Hartree): 0.182598
Internal energy at 0 K (Hartree): -457.562925
Internal energy at 298.15 K (Hartree): -457.552901
Enthalpy at 298.15 K (Hartree): -457.551956
Free energy at 298.15 K (Hartree): -457.598082
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1900.667657681
Atomization energy at 298.15 K (kcal/mol): -1913.0402526341
Atomization enthalpy at 298.15 K (kcal/mol): -1924.8945251531
Atomization free energy at 298.15 K (kcal/mol): -1759.230894135