Molecule SMILES: [NH3+]C(C1CC1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.51006, 1.3433, 1.03208
Dipole moment mu (Debye): 5.6144
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1175.7477
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -476.233515
Internal energy at 298.15 K (Hartree): -476.22482
Enthalpy at 298.15 K (Hartree): -476.223876
Free energy at 298.15 K (Hartree): -476.267355
Heat capacity at 298.15 K (cal/mol K): 32.923
Atomization energy at 0 K (kcal/mol): -1706.5734764001
Atomization energy at 298.15 K (kcal/mol): -1717.1143725821
Atomization enthalpy at 298.15 K (kcal/mol): -1727.1902845951
Atomization free energy at 298.15 K (kcal/mol): -1584.4188094061