Molecule SMILES: C[NH2+]C(C1CN1)C([O-])=O
Rotational constants A, B, C (GHz): 2.01951, 1.37632, 0.94992
Dipole moment mu (Debye): 4.0546
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1278.0199
Zero-point vibrational energy (Hartree): 0.159645
Internal energy at 0 K (Hartree): -456.338176
Internal energy at 298.15 K (Hartree): -456.328784
Enthalpy at 298.15 K (Hartree): -456.32784
Free energy at 298.15 K (Hartree): -456.373218
Heat capacity at 298.15 K (cal/mol K): 33.658
Atomization energy at 0 K (kcal/mol): -1759.978257354
Atomization energy at 298.15 K (kcal/mol): -1770.9703325071
Atomization enthalpy at 298.15 K (kcal/mol): -1781.639240525
Atomization free energy at 298.15 K (kcal/mol): -1631.8402920451