Molecule SMILES: CC([NH3+])C(C)(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.21679, 1.4111, 1.10256
Dipole moment mu (Debye): 5.2647
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1198.1999
Zero-point vibrational energy (Hartree): 0.181971
Internal energy at 0 K (Hartree): -457.58064
Internal energy at 298.15 K (Hartree): -457.570344
Enthalpy at 298.15 K (Hartree): -457.5694
Free energy at 298.15 K (Hartree): -457.615284
Heat capacity at 298.15 K (cal/mol K): 38.706
Atomization energy at 0 K (kcal/mol): -1911.7839796161
Atomization energy at 298.15 K (kcal/mol): -1923.9858921211
Atomization enthalpy at 298.15 K (kcal/mol): -1935.840792149
Atomization free energy at 298.15 K (kcal/mol): -1770.025303953