Molecule SMILES: CC1([NH2+]CC1N)C([O-])=O
Rotational constants A, B, C (GHz): 2.30119, 1.41848, 1.20982
Dipole moment mu (Debye): 5.9915
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1124.9415
Zero-point vibrational energy (Hartree): 0.15968
Internal energy at 0 K (Hartree): -456.35716
Internal energy at 298.15 K (Hartree): -456.347918
Enthalpy at 298.15 K (Hartree): -456.346974
Free energy at 298.15 K (Hartree): -456.391094
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1771.8908882101
Atomization energy at 298.15 K (kcal/mol): -1782.9770897131
Atomization enthalpy at 298.15 K (kcal/mol): -1793.645997731
Atomization free energy at 298.15 K (kcal/mol): -1643.0576429291