Molecule SMILES: CC1[NH2+]CC1(N)C([O-])=O
Rotational constants A, B, C (GHz): 2.47465, 1.47508, 1.19402
Dipole moment mu (Debye): 5.4241
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1105.8467
Zero-point vibrational energy (Hartree): 0.160177
Internal energy at 0 K (Hartree): -456.356407
Internal energy at 298.15 K (Hartree): -456.347621
Enthalpy at 298.15 K (Hartree): -456.346677
Free energy at 298.15 K (Hartree): -456.389362
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1771.418373933
Atomization energy at 298.15 K (kcal/mol): -1782.7907195401
Atomization enthalpy at 298.15 K (kcal/mol): -1793.4596275581
Atomization free energy at 298.15 K (kcal/mol): -1641.9707973411