Molecule SMILES: CC(O)C[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.87325, 0.6711, 0.64197
Dipole moment mu (Debye): 6.0088
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1774.5287
Zero-point vibrational energy (Hartree): 0.169758
Internal energy at 0 K (Hartree): -477.451727
Internal energy at 298.15 K (Hartree): -477.441533
Enthalpy at 298.15 K (Hartree): -477.440589
Free energy at 298.15 K (Hartree): -477.487998
Heat capacity at 298.15 K (cal/mol K): 36.375
Atomization energy at 0 K (kcal/mol): -1843.1608503941
Atomization energy at 298.15 K (kcal/mol): -1854.5382160731
Atomization enthalpy at 298.15 K (kcal/mol): -1865.800120096
Atomization free energy at 298.15 K (kcal/mol): -1709.160696007