Molecule SMILES: NC1=CC(=O)C=NC=N1
Rotational constants A, B, C (GHz): 2.57221, 1.67165, 1.05458
Dipole moment mu (Debye): 4.0619
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1462
Electronic spatial extent r2 (Bohr^2): 1060.8414
Zero-point vibrational energy (Hartree): 0.102425
Internal energy at 0 K (Hartree): -432.897411
Internal energy at 298.15 K (Hartree): -432.889866
Enthalpy at 298.15 K (Hartree): -432.888922
Free energy at 298.15 K (Hartree): -432.929467
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1472.151174216
Atomization energy at 298.15 K (kcal/mol): -1479.859494772
Atomization enthalpy at 298.15 K (kcal/mol): -1487.563422765
Atomization free energy at 298.15 K (kcal/mol): -1375.514788216