Molecule SMILES: [O-]C(=O)C1C[NH+]=CN1
Rotational constants A, B, C (GHz): 4.02813, 1.79458, 1.39823
Dipole moment mu (Debye): 5.4169
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 851.0953
Zero-point vibrational energy (Hartree): 0.109569
Internal energy at 0 K (Hartree): -415.906785
Internal energy at 298.15 K (Hartree): -415.899921
Enthalpy at 298.15 K (Hartree): -415.898977
Free energy at 298.15 K (Hartree): -415.938379
Heat capacity at 298.15 K (cal/mol K): 24.985
Atomization energy at 0 K (kcal/mol): -1393.8098131111
Atomization energy at 298.15 K (kcal/mol): -1401.944839787
Atomization enthalpy at 298.15 K (kcal/mol): -1409.649395289
Atomization free energy at 298.15 K (kcal/mol): -1299.377238719