Molecule SMILES: OCCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.57831, 0.53527, 0.521
Dipole moment mu (Debye): 5.0565
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 2089.3583
Zero-point vibrational energy (Hartree): 0.170129
Internal energy at 0 K (Hartree): -477.442121
Internal energy at 298.15 K (Hartree): -477.431767
Enthalpy at 298.15 K (Hartree): -477.430822
Free energy at 298.15 K (Hartree): -477.479315
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1837.1329989401
Atomization energy at 298.15 K (kcal/mol): -1848.4099631791
Atomization enthalpy at 298.15 K (kcal/mol): -1859.671239693
Atomization free energy at 298.15 K (kcal/mol): -1703.71203536