Molecule SMILES: CC(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 3.58812, 0.8617, 0.8072
Dipole moment mu (Debye): 0.4099
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.1856
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1434.602
Zero-point vibrational energy (Hartree): 0.127558
Internal energy at 0 K (Hartree): -417.121047
Internal energy at 298.15 K (Hartree): -417.110588
Enthalpy at 298.15 K (Hartree): -417.109644
Free energy at 298.15 K (Hartree): -417.159144
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1527.918526555
Atomization energy at 298.15 K (kcal/mol): -1535.5747638641
Atomization enthalpy at 298.15 K (kcal/mol): -1544.465311376
Atomization free energy at 298.15 K (kcal/mol): -1424.1956814181