Molecule SMILES: OC1C[NH2+][C-](C=O)C1=O
Rotational constants A, B, C (GHz): 2.91611, 1.2801, 0.92422
Dipole moment mu (Debye): 9.2344
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.1947
Electronic spatial extent r2 (Bohr^2): 1199.4258
Zero-point vibrational energy (Hartree): 0.12524
Internal energy at 0 K (Hartree): -475.005703
Internal energy at 298.15 K (Hartree): -474.997535
Enthalpy at 298.15 K (Hartree): -474.996591
Free energy at 298.15 K (Hartree): -475.03883
Heat capacity at 298.15 K (cal/mol K): 29.955
Atomization energy at 0 K (kcal/mol): -1563.962016006
Atomization energy at 298.15 K (kcal/mol): -1573.0565039431
Atomization enthalpy at 298.15 K (kcal/mol): -1581.9464239461
Atomization free energy at 298.15 K (kcal/mol): -1454.730896867