Molecule SMILES: [NH3+]C(CCCO)C([O-])=O
Rotational constants A, B, C (GHz): 3.91114, 0.63458, 0.56333
Dipole moment mu (Debye): 4.4338
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1898.4057
Zero-point vibrational energy (Hartree): 0.170116
Internal energy at 0 K (Hartree): -477.45104
Internal energy at 298.15 K (Hartree): -477.440623
Enthalpy at 298.15 K (Hartree): -477.439679
Free energy at 298.15 K (Hartree): -477.487708
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1842.7297517111
Atomization energy at 298.15 K (kcal/mol): -1853.9671828831
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2290869061
Atomization free energy at 298.15 K (kcal/mol): -1708.9787183971