Molecule SMILES: Cc1cncc(n1)N
Rotational constants A, B, C (GHz): 3.69162, 1.96989, 1.29587
Dipole moment mu (Debye): 1.965
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 911.6772
Zero-point vibrational energy (Hartree): 0.120805
Internal energy at 0 K (Hartree): -358.908156
Internal energy at 298.15 K (Hartree): -358.900909
Enthalpy at 298.15 K (Hartree): -358.899965
Free energy at 298.15 K (Hartree): -358.939632
Heat capacity at 298.15 K (cal/mol K): 27.229
Atomization energy at 0 K (kcal/mol): -1519.075042218
Atomization energy at 298.15 K (kcal/mol): -1527.8589132001
Atomization enthalpy at 298.15 K (kcal/mol): -1536.156464707
Atomization free energy at 298.15 K (kcal/mol): -1418.086881303