Molecule SMILES: CC(C([NH3+])CN)C([O-])=O
Rotational constants A, B, C (GHz): 2.80922, 1.01261, 0.78834
Dipole moment mu (Debye): 6.8157
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1455.2723
Zero-point vibrational energy (Hartree): 0.183243
Internal energy at 0 K (Hartree): -457.576973
Internal energy at 298.15 K (Hartree): -457.566926
Enthalpy at 298.15 K (Hartree): -457.565982
Free energy at 298.15 K (Hartree): -457.612068
Heat capacity at 298.15 K (cal/mol K): 37.256
Atomization energy at 0 K (kcal/mol): -1909.4829041131
Atomization energy at 298.15 K (kcal/mol): -1921.8410663591
Atomization enthalpy at 298.15 K (kcal/mol): -1933.6959663871
Atomization free energy at 298.15 K (kcal/mol): -1768.0072350091