Molecule SMILES: CC([NH3+])C(CO)C([O-])=O
Rotational constants A, B, C (GHz): 1.97133, 1.41923, 0.8763
Dipole moment mu (Debye): 6.5544
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1321.3539
Zero-point vibrational energy (Hartree): 0.171097
Internal energy at 0 K (Hartree): -477.45991
Internal energy at 298.15 K (Hartree): -477.450386
Enthalpy at 298.15 K (Hartree): -477.449442
Free energy at 298.15 K (Hartree): -477.494357
Heat capacity at 298.15 K (cal/mol K): 35.692
Atomization energy at 0 K (kcal/mol): -1848.2957565411
Atomization energy at 298.15 K (kcal/mol): -1860.09355325
Atomization enthalpy at 298.15 K (kcal/mol): -1871.3554572731
Atomization free energy at 298.15 K (kcal/mol): -1713.151025738