Molecule SMILES: [O-]C(=O)C12CC3C([NH2+]1)C23
Rotational constants A, B, C (GHz): 3.4723, 1.49592, 1.23989
Dipole moment mu (Debye): 4.6793
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 992.559
Zero-point vibrational energy (Hartree): 0.126197
Internal energy at 0 K (Hartree): -437.853504
Internal energy at 298.15 K (Hartree): -437.846602
Enthalpy at 298.15 K (Hartree): -437.845658
Free energy at 298.15 K (Hartree): -437.885071
Heat capacity at 298.15 K (cal/mol K): 27.287
Atomization energy at 0 K (kcal/mol): -1605.1316264781
Atomization energy at 298.15 K (kcal/mol): -1615.0211683181
Atomization enthalpy at 298.15 K (kcal/mol): -1623.911088321
Atomization free energy at 298.15 K (kcal/mol): -1495.177616971