Molecule SMILES: [NH3+]C(CC1CO1)C([O-])=O
Rotational constants A, B, C (GHz): 3.43201, 0.95227, 0.82332
Dipole moment mu (Debye): 3.8892
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1375.7386
Zero-point vibrational energy (Hartree): 0.147781
Internal energy at 0 K (Hartree): -476.230008
Internal energy at 298.15 K (Hartree): -476.221067
Enthalpy at 298.15 K (Hartree): -476.220123
Free energy at 298.15 K (Hartree): -476.264501
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1704.3728023371
Atomization energy at 298.15 K (kcal/mol): -1714.7593313051
Atomization enthalpy at 298.15 K (kcal/mol): -1724.8352433181
Atomization free energy at 298.15 K (kcal/mol): -1582.6278987201