Molecule SMILES: Cc1ccnc(n1)N
Rotational constants A, B, C (GHz): 3.81693, 1.96229, 1.30714
Dipole moment mu (Debye): 0.8568
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 905.5643
Zero-point vibrational energy (Hartree): 0.121069
Internal energy at 0 K (Hartree): -358.922593
Internal energy at 298.15 K (Hartree): -358.915277
Enthalpy at 298.15 K (Hartree): -358.914333
Free energy at 298.15 K (Hartree): -358.954552
Heat capacity at 298.15 K (cal/mol K): 27.156
Atomization energy at 0 K (kcal/mol): -1528.134389651
Atomization energy at 298.15 K (kcal/mol): -1536.874962512
Atomization enthalpy at 298.15 K (kcal/mol): -1545.172514019
Atomization free energy at 298.15 K (kcal/mol): -1427.449315583