Molecule SMILES: CC(=N[O-])C(O)C1C[NH2+]1
Rotational constants A, B, C (GHz): 3.5982, 0.9359, 0.881
Dipole moment mu (Debye): 13.6689
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.1073
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.0995
Electronic spatial extent r2 (Bohr^2): 1363.9994
Zero-point vibrational energy (Hartree): 0.156031
Internal energy at 0 K (Hartree): -456.184464
Internal energy at 298.15 K (Hartree): -456.174779
Enthalpy at 298.15 K (Hartree): -456.173834
Free energy at 298.15 K (Hartree): -456.219428
Heat capacity at 298.15 K (cal/mol K): 35.581
Atomization energy at 0 K (kcal/mol): -1663.522593946
Atomization energy at 298.15 K (kcal/mol): -1674.330808962
Atomization enthalpy at 298.15 K (kcal/mol): -1684.999089471
Atomization free energy at 298.15 K (kcal/mol): -1535.335682935