Molecule SMILES: [NH3+]C1CN(CC([O-])=O)C1
Rotational constants A, B, C (GHz): 2.93273, 1.21258, 1.00091
Dipole moment mu (Debye): 6.5709
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1212.4696
Zero-point vibrational energy (Hartree): 0.160124
Internal energy at 0 K (Hartree): -456.341324
Internal energy at 298.15 K (Hartree): -456.332637
Enthalpy at 298.15 K (Hartree): -456.331693
Free energy at 298.15 K (Hartree): -456.375132
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1761.953655686
Atomization energy at 298.15 K (kcal/mol): -1773.388124684
Atomization enthalpy at 298.15 K (kcal/mol): -1784.057032702
Atomization free energy at 298.15 K (kcal/mol): -1633.0413442711