Molecule SMILES: [NH3+]CC1(O)CC1C([O-])=O
Rotational constants A, B, C (GHz): 2.83426, 1.14564, 0.97082
Dipole moment mu (Debye): 14.6049
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.1616
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1387
Electronic spatial extent r2 (Bohr^2): 1237.0915
Zero-point vibrational energy (Hartree): 0.147023
Internal energy at 0 K (Hartree): -476.167199
Internal energy at 298.15 K (Hartree): -476.157923
Enthalpy at 298.15 K (Hartree): -476.156979
Free energy at 298.15 K (Hartree): -476.201471
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1664.9595895561
Atomization energy at 298.15 K (kcal/mol): -1675.1359030091
Atomization enthalpy at 298.15 K (kcal/mol): -1685.2118150221
Atomization free energy at 298.15 K (kcal/mol): -1543.0760064501