Molecule SMILES: OC1(C2C[NH2+]C12)C([O-])=O
Rotational constants A, B, C (GHz): 3.52512, 1.33193, 1.13434
Dipole moment mu (Debye): 12.6133
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1826
Electronic spatial extent r2 (Bohr^2): 1061.8856
Zero-point vibrational energy (Hartree): 0.124957
Internal energy at 0 K (Hartree): -474.966701
Internal energy at 298.15 K (Hartree): -474.959108
Enthalpy at 298.15 K (Hartree): -474.958164
Free energy at 298.15 K (Hartree): -474.999015
Heat capacity at 298.15 K (cal/mol K): 28.813
Atomization energy at 0 K (kcal/mol): -1539.4879099881
Atomization energy at 298.15 K (kcal/mol): -1548.9432156001
Atomization enthalpy at 298.15 K (kcal/mol): -1557.833135603
Atomization free energy at 298.15 K (kcal/mol): -1429.746626032