Molecule SMILES: CN1C(C[NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.21691, 1.37258, 1.17831
Dipole moment mu (Debye): 7.019
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1153.7791
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -456.332321
Internal energy at 298.15 K (Hartree): -456.323136
Enthalpy at 298.15 K (Hartree): -456.322192
Free energy at 298.15 K (Hartree): -456.366356
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1756.304192159
Atomization energy at 298.15 K (kcal/mol): -1767.4261616751
Atomization enthalpy at 298.15 K (kcal/mol): -1778.095069693
Atomization free energy at 298.15 K (kcal/mol): -1627.534325287