Molecule SMILES: OC1C2[NH2+]C1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.47858, 1.22227, 1.02281
Dipole moment mu (Debye): 12.0302
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.1824
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 1132.0398
Zero-point vibrational energy (Hartree): 0.124142
Internal energy at 0 K (Hartree): -474.930942
Internal energy at 298.15 K (Hartree): -474.92291
Enthalpy at 298.15 K (Hartree): -474.921966
Free energy at 298.15 K (Hartree): -474.965157
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1517.0488156571
Atomization energy at 298.15 K (kcal/mol): -1526.228644818
Atomization enthalpy at 298.15 K (kcal/mol): -1535.118564821
Atomization free energy at 298.15 K (kcal/mol): -1408.5004263101