Molecule SMILES: c1c2c(no1)CN=C2N
Rotational constants A, B, C (GHz): 3.42216, 1.60159, 1.09936
Dipole moment mu (Debye): 3.6729
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1009.6227
Zero-point vibrational energy (Hartree): 0.104065
Internal energy at 0 K (Hartree): -432.867438
Internal energy at 298.15 K (Hartree): -432.860762
Enthalpy at 298.15 K (Hartree): -432.859818
Free energy at 298.15 K (Hartree): -432.89834
Heat capacity at 298.15 K (cal/mol K): 26.318
Atomization energy at 0 K (kcal/mol): -1453.342846959
Atomization energy at 298.15 K (kcal/mol): -1461.596472836
Atomization enthalpy at 298.15 K (kcal/mol): -1469.300400829
Atomization free energy at 298.15 K (kcal/mol): -1355.982315573