Molecule SMILES: C[NH2+]C(C1CO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.03818, 1.41547, 0.97388
Dipole moment mu (Debye): 5.4179
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1237.5768
Zero-point vibrational energy (Hartree): 0.147112
Internal energy at 0 K (Hartree): -476.221743
Internal energy at 298.15 K (Hartree): -476.212629
Enthalpy at 298.15 K (Hartree): -476.211685
Free energy at 298.15 K (Hartree): -476.256279
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1699.1864404521
Atomization energy at 298.15 K (kcal/mol): -1709.464410363
Atomization enthalpy at 298.15 K (kcal/mol): -1719.5403223761
Atomization free energy at 298.15 K (kcal/mol): -1577.4685197221