Molecule SMILES: [O-]C(=O)C1NC2C[NH2+]C12
Rotational constants A, B, C (GHz): 3.48713, 1.33293, 1.13857
Dipole moment mu (Debye): 6.7698
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1073.9229
Zero-point vibrational energy (Hartree): 0.138404
Internal energy at 0 K (Hartree): -455.12303
Internal energy at 298.15 K (Hartree): -455.11568
Enthalpy at 298.15 K (Hartree): -455.114736
Free energy at 298.15 K (Hartree): -455.1552
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1625.3148259541
Atomization energy at 298.15 K (kcal/mol): -1635.811168997
Atomization enthalpy at 298.15 K (kcal/mol): -1645.294085005
Atomization free energy at 298.15 K (kcal/mol): -1508.745616569