Molecule SMILES: [O-]C(=O)C12[NH2+]C3CC1C23
Rotational constants A, B, C (GHz): 3.76609, 1.40645, 1.17252
Dipole moment mu (Debye): 4.689
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1028.1368
Zero-point vibrational energy (Hartree): 0.126266
Internal energy at 0 K (Hartree): -437.854864
Internal energy at 298.15 K (Hartree): -437.847903
Enthalpy at 298.15 K (Hartree): -437.846959
Free energy at 298.15 K (Hartree): -437.886511
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1605.9850387181
Atomization energy at 298.15 K (kcal/mol): -1615.837557527
Atomization enthalpy at 298.15 K (kcal/mol): -1624.72747753
Atomization free energy at 298.15 K (kcal/mol): -1496.081229931