Molecule SMILES: CC(O)(C(N)=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 1.78858, 1.23385, 1.03991
Dipole moment mu (Debye): 1.3052
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.1796
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1266.8055
Zero-point vibrational energy (Hartree): 0.131932
Internal energy at 0 K (Hartree): -492.337307
Internal energy at 298.15 K (Hartree): -492.325776
Enthalpy at 298.15 K (Hartree): -492.324832
Free energy at 298.15 K (Hartree): -492.375667
Heat capacity at 298.15 K (cal/mol K): 38.663
Atomization energy at 0 K (kcal/mol): -1623.0997191841
Atomization energy at 298.15 K (kcal/mol): -1630.971819589
Atomization enthalpy at 298.15 K (kcal/mol): -1640.454735597
Atomization free energy at 298.15 K (kcal/mol): -1510.1587668371