Molecule SMILES: NC(C1CC[NH2+]1)C([O-])=O
Rotational constants A, B, C (GHz): 2.57177, 1.33562, 1.06225
Dipole moment mu (Debye): 5.211
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1177.116
Zero-point vibrational energy (Hartree): 0.161104
Internal energy at 0 K (Hartree): -456.355452
Internal energy at 298.15 K (Hartree): -456.34663
Enthalpy at 298.15 K (Hartree): -456.345686
Free energy at 298.15 K (Hartree): -456.3894
Heat capacity at 298.15 K (cal/mol K): 32.542
Atomization energy at 0 K (kcal/mol): -1770.8191028381
Atomization energy at 298.15 K (kcal/mol): -1782.1688581211
Atomization enthalpy at 298.15 K (kcal/mol): -1792.837766139
Atomization free energy at 298.15 K (kcal/mol): -1641.994642683