Molecule SMILES: CC1C2NC(=NC12)C#N
Rotational constants A, B, C (GHz): 3.68118, 1.18361, 1.13947
Dipole moment mu (Debye): 5.0775
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1113.3469
Zero-point vibrational energy (Hartree): 0.125449
Internal energy at 0 K (Hartree): -396.935209
Internal energy at 298.15 K (Hartree): -396.927218
Enthalpy at 298.15 K (Hartree): -396.926273
Free energy at 298.15 K (Hartree): -396.967811
Heat capacity at 298.15 K (cal/mol K): 29.896
Atomization energy at 0 K (kcal/mol): -1632.202992247
Atomization energy at 298.15 K (kcal/mol): -1641.409176786
Atomization enthalpy at 298.15 K (kcal/mol): -1650.29846928
Atomization free energy at 298.15 K (kcal/mol): -1522.794288061