Molecule SMILES: NC1=CC(=O)NC(=N)O1
Rotational constants A, B, C (GHz): 2.1129, 1.87066, 0.99276
Dipole moment mu (Debye): 5.5412
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1098.0097
Zero-point vibrational energy (Hartree): 0.102695
Internal energy at 0 K (Hartree): -470.077198
Internal energy at 298.15 K (Hartree): -470.069471
Enthalpy at 298.15 K (Hartree): -470.068527
Free energy at 298.15 K (Hartree): -470.109509
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1448.293282036
Atomization energy at 298.15 K (kcal/mol): -1455.886768445
Atomization enthalpy at 298.15 K (kcal/mol): -1463.590696438
Atomization free energy at 298.15 K (kcal/mol): -1351.560887159