Molecule SMILES: [NH3+]CC1(CCO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.01928, 1.7826, 1.18444
Dipole moment mu (Debye): 5.7029
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1085.75
Zero-point vibrational energy (Hartree): 0.148343
Internal energy at 0 K (Hartree): -476.23597
Internal energy at 298.15 K (Hartree): -476.227318
Enthalpy at 298.15 K (Hartree): -476.226374
Free energy at 298.15 K (Hartree): -476.269772
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1708.1140109951
Atomization energy at 298.15 K (kcal/mol): -1718.6818900641
Atomization enthalpy at 298.15 K (kcal/mol): -1728.7578020771
Atomization free energy at 298.15 K (kcal/mol): -1585.9354986591