Molecule SMILES: CC(OC(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.7368, 1.20279, 0.92308
Dipole moment mu (Debye): 6.405
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1255.2373
Zero-point vibrational energy (Hartree): 0.134889
Internal energy at 0 K (Hartree): -492.340622
Internal energy at 298.15 K (Hartree): -492.331361
Enthalpy at 298.15 K (Hartree): -492.330417
Free energy at 298.15 K (Hartree): -492.374848
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1625.1799115191
Atomization energy at 298.15 K (kcal/mol): -1634.476457354
Atomization enthalpy at 298.15 K (kcal/mol): -1643.959373362
Atomization free energy at 298.15 K (kcal/mol): -1509.644836966