Molecule SMILES: [NH3+]CC1(CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.60495, 2.24071, 1.38818
Dipole moment mu (Debye): 5.9502
Isotropic polarizability alpha (Bohr^3): 57.37
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 881.1365
Zero-point vibrational energy (Hartree): 0.119138
Internal energy at 0 K (Hartree): -436.942907
Internal energy at 298.15 K (Hartree): -436.935289
Enthalpy at 298.15 K (Hartree): -436.934344
Free energy at 298.15 K (Hartree): -436.975053
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1428.4050117901
Atomization energy at 298.15 K (kcal/mol): -1436.9554494241
Atomization enthalpy at 298.15 K (kcal/mol): -1445.2523734221
Atomization free energy at 298.15 K (kcal/mol): -1327.685424727