Molecule SMILES: CC([NH3+])C(O)C([O-])=O
Rotational constants A, B, C (GHz): 3.01199, 1.70444, 1.14659
Dipole moment mu (Debye): 5.2593
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1017.3947
Zero-point vibrational energy (Hartree): 0.141865
Internal energy at 0 K (Hartree): -438.177357
Internal energy at 298.15 K (Hartree): -438.168966
Enthalpy at 298.15 K (Hartree): -438.168022
Free energy at 298.15 K (Hartree): -438.210057
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1575.181876926
Atomization energy at 298.15 K (kcal/mol): -1585.0243555911
Atomization enthalpy at 298.15 K (kcal/mol): -1594.5078991081
Atomization free energy at 298.15 K (kcal/mol): -1461.4389680771