Molecule SMILES: CC([NH3+])C1=CN=C([O-])O1
Rotational constants A, B, C (GHz): 3.01247, 0.61447, 0.57956
Dipole moment mu (Debye): 7.3796
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0809
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1989.331
Zero-point vibrational energy (Hartree): 0.131418
Internal energy at 0 K (Hartree): -455.186026
Internal energy at 298.15 K (Hartree): -455.17459
Enthalpy at 298.15 K (Hartree): -455.173646
Free energy at 298.15 K (Hartree): -455.226661
Heat capacity at 298.15 K (cal/mol K): 36.565
Atomization energy at 0 K (kcal/mol): -1664.8453829181
Atomization energy at 298.15 K (kcal/mol): -1672.7777241871
Atomization enthalpy at 298.15 K (kcal/mol): -1682.2606401951
Atomization free energy at 298.15 K (kcal/mol): -1553.588037218