Molecule SMILES: [NH3+]C(C1CCO1)C([O-])=O
Rotational constants A, B, C (GHz): 2.93598, 1.18364, 0.92518
Dipole moment mu (Debye): 3.5332
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1250.2564
Zero-point vibrational energy (Hartree): 0.14846
Internal energy at 0 K (Hartree): -476.233783
Internal energy at 298.15 K (Hartree): -476.224952
Enthalpy at 298.15 K (Hartree): -476.224008
Free energy at 298.15 K (Hartree): -476.268313
Heat capacity at 298.15 K (cal/mol K): 31.849
Atomization energy at 0 K (kcal/mol): -1706.7416488121
Atomization energy at 298.15 K (kcal/mol): -1717.19720377
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2731157831
Atomization free energy at 298.15 K (kcal/mol): -1585.019963028