Molecule SMILES: NC1(C([NH3+])C1O)C([O-])=O
Rotational constants A, B, C (GHz): 2.6132, 1.19959, 1.14427
Dipole moment mu (Debye): 4.8775
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1148.133
Zero-point vibrational energy (Hartree): 0.136038
Internal energy at 0 K (Hartree): -492.288747
Internal energy at 298.15 K (Hartree): -492.279428
Enthalpy at 298.15 K (Hartree): -492.278484
Free energy at 298.15 K (Hartree): -492.322554
Heat capacity at 298.15 K (cal/mol K): 34.628
Atomization energy at 0 K (kcal/mol): -1592.6278821441
Atomization energy at 298.15 K (kcal/mol): -1601.888032457
Atomization enthalpy at 298.15 K (kcal/mol): -1611.3709484651
Atomization free energy at 298.15 K (kcal/mol): -1476.8298813201