Molecule SMILES: [O-]C(=O)C12CC3[NH2+]C1C23
Rotational constants A, B, C (GHz): 3.70921, 1.38459, 1.17141
Dipole moment mu (Debye): 14.2083
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.1723
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1030.8997
Zero-point vibrational energy (Hartree): 0.125731
Internal energy at 0 K (Hartree): -437.79076
Internal energy at 298.15 K (Hartree): -437.783556
Enthalpy at 298.15 K (Hartree): -437.782611
Free energy at 298.15 K (Hartree): -437.822858
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1565.7592017821
Atomization energy at 298.15 K (kcal/mol): -1575.459235904
Atomization enthalpy at 298.15 K (kcal/mol): -1584.348528398
Atomization free energy at 298.15 K (kcal/mol): -1456.1383995541