Molecule SMILES: [NH3+]C1CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 4.82716, 1.28144, 1.21455
Dipole moment mu (Debye): 16.5398
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.1511
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1138
Electronic spatial extent r2 (Bohr^2): 1021.3873
Zero-point vibrational energy (Hartree): 0.142938
Internal energy at 0 K (Hartree): -400.937791
Internal energy at 298.15 K (Hartree): -400.929734
Enthalpy at 298.15 K (Hartree): -400.92879
Free energy at 298.15 K (Hartree): -400.970767
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1561.5279085951
Atomization energy at 298.15 K (kcal/mol): -1571.5806027751
Atomization enthalpy at 298.15 K (kcal/mol): -1581.064146292
Atomization free energy at 298.15 K (kcal/mol): -1448.2142159021