Molecule SMILES: OCC(NC=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 1.5634, 1.16293, 0.78911
Dipole moment mu (Debye): 2.1297
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1538
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.1521
Electronic spatial extent r2 (Bohr^2): 1476.5951
Zero-point vibrational energy (Hartree): 0.131484
Internal energy at 0 K (Hartree): -492.272025
Internal energy at 298.15 K (Hartree): -492.260568
Enthalpy at 298.15 K (Hartree): -492.259624
Free energy at 298.15 K (Hartree): -492.311349
Heat capacity at 298.15 K (cal/mol K): 37.389
Atomization energy at 0 K (kcal/mol): -1582.134676646
Atomization energy at 298.15 K (kcal/mol): -1590.0532127171
Atomization enthalpy at 298.15 K (kcal/mol): -1599.536128725
Atomization free energy at 298.15 K (kcal/mol): -1469.798642975