Molecule SMILES: [NH3+]C(CCO)CC([O-])=O
Rotational constants A, B, C (GHz): 4.26281, 0.64552, 0.5836
Dipole moment mu (Debye): 6.8421
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1839.6925
Zero-point vibrational energy (Hartree): 0.170357
Internal energy at 0 K (Hartree): -477.452706
Internal energy at 298.15 K (Hartree): -477.442548
Enthalpy at 298.15 K (Hartree): -477.441604
Free energy at 298.15 K (Hartree): -477.488727
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1843.7751817051
Atomization energy at 298.15 K (kcal/mol): -1855.175137708
Atomization enthalpy at 298.15 K (kcal/mol): -1866.4370417311
Atomization free energy at 298.15 K (kcal/mol): -1709.618150068