Molecule SMILES: [NH3+]CC(C1CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.25148, 1.31046, 0.88419
Dipole moment mu (Debye): 4.677
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1284.5723
Zero-point vibrational energy (Hartree): 0.147659
Internal energy at 0 K (Hartree): -476.230022
Internal energy at 298.15 K (Hartree): -476.221004
Enthalpy at 298.15 K (Hartree): -476.22006
Free energy at 298.15 K (Hartree): -476.264571
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1704.3815874631
Atomization energy at 298.15 K (kcal/mol): -1714.7197982381
Atomization enthalpy at 298.15 K (kcal/mol): -1724.7957102511
Atomization free energy at 298.15 K (kcal/mol): -1582.6718243501