Molecule SMILES: OC1=CC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.58767, 1.67633, 1.06888
Dipole moment mu (Debye): 2.1197
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.1416
Electronic spatial extent r2 (Bohr^2): 1053.0992
Zero-point vibrational energy (Hartree): 0.102639
Internal energy at 0 K (Hartree): -432.879765
Internal energy at 298.15 K (Hartree): -432.872519
Enthalpy at 298.15 K (Hartree): -432.871574
Free energy at 298.15 K (Hartree): -432.911608
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1461.0781504021
Atomization energy at 298.15 K (kcal/mol): -1468.974096149
Atomization enthalpy at 298.15 K (kcal/mol): -1476.677396633
Atomization free energy at 298.15 K (kcal/mol): -1364.3081049851