Molecule SMILES: C[NH2+]C(CCO)C([O-])=O
Rotational constants A, B, C (GHz): 2.19867, 1.11319, 0.85042
Dipole moment mu (Debye): 4.6261
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1398.6325
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -477.44737
Internal energy at 298.15 K (Hartree): -477.437369
Enthalpy at 298.15 K (Hartree): -477.436424
Free energy at 298.15 K (Hartree): -477.482799
Heat capacity at 298.15 K (cal/mol K): 35.902
Atomization energy at 0 K (kcal/mol): -1840.4267936811
Atomization energy at 298.15 K (kcal/mol): -1851.925268597
Atomization enthalpy at 298.15 K (kcal/mol): -1863.1865451111
Atomization free energy at 298.15 K (kcal/mol): -1705.898276716