Molecule SMILES: CCC(O)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.5554, 1.11599, 0.82588
Dipole moment mu (Debye): 4.9141
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1396.4801
Zero-point vibrational energy (Hartree): 0.170493
Internal energy at 0 K (Hartree): -477.458979
Internal energy at 298.15 K (Hartree): -477.44914
Enthalpy at 298.15 K (Hartree): -477.448195
Free energy at 298.15 K (Hartree): -477.494152
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -1847.7115456621
Atomization energy at 298.15 K (kcal/mol): -1859.3116770361
Atomization enthalpy at 298.15 K (kcal/mol): -1870.57295355
Atomization free energy at 298.15 K (kcal/mol): -1713.022386393