Molecule SMILES: [NH3+]CC1=C([O-])OC(=O)O1
Rotational constants A, B, C (GHz): 3.8521, 0.89626, 0.72988
Dipole moment mu (Debye): 3.8334
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1472.8974
Zero-point vibrational energy (Hartree): 0.097051
Internal energy at 0 K (Hartree): -511.027576
Internal energy at 298.15 K (Hartree): -511.017736
Enthalpy at 298.15 K (Hartree): -511.016792
Free energy at 298.15 K (Hartree): -511.063309
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1441.3542875141
Atomization energy at 298.15 K (kcal/mol): -1447.621847406
Atomization enthalpy at 298.15 K (kcal/mol): -1455.3257753991
Atomization free energy at 298.15 K (kcal/mol): -1346.8733949291