Molecule SMILES: [NH3+]CCC(O)C([O-])=O
Rotational constants A, B, C (GHz): 4.11398, 1.22232, 1.01205
Dipole moment mu (Debye): 6.5412
Isotropic polarizability alpha (Bohr^3): 60.79
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1135.514
Zero-point vibrational energy (Hartree): 0.142808
Internal energy at 0 K (Hartree): -438.171662
Internal energy at 298.15 K (Hartree): -438.163282
Enthalpy at 298.15 K (Hartree): -438.162338
Free energy at 298.15 K (Hartree): -438.205085
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1571.6082131711
Atomization energy at 298.15 K (kcal/mol): -1581.457594435
Atomization enthalpy at 298.15 K (kcal/mol): -1590.9411379521
Atomization free energy at 298.15 K (kcal/mol): -1458.318993329