Molecule SMILES: c1cncc(c1C#N)N
Rotational constants A, B, C (GHz): 3.0815, 1.51016, 1.01401
Dipole moment mu (Debye): 2.2892
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1077.8795
Zero-point vibrational energy (Hartree): 0.103852
Internal energy at 0 K (Hartree): -395.806282
Internal energy at 298.15 K (Hartree): -395.798875
Enthalpy at 298.15 K (Hartree): -395.797931
Free energy at 298.15 K (Hartree): -395.838054
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1551.642759318
Atomization energy at 298.15 K (kcal/mol): -1559.438303625
Atomization enthalpy at 298.15 K (kcal/mol): -1567.142231618
Atomization free energy at 298.15 K (kcal/mol): -1455.084184434