Molecule SMILES: Cc1cccnc1N
Rotational constants A, B, C (GHz): 3.26158, 2.29419, 1.35977
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 884.4759
Zero-point vibrational energy (Hartree): 0.133242
Internal energy at 0 K (Hartree): -342.860405
Internal energy at 298.15 K (Hartree): -342.853315
Enthalpy at 298.15 K (Hartree): -342.85237
Free energy at 298.15 K (Hartree): -342.89126
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1637.7150313031
Atomization energy at 298.15 K (kcal/mol): -1647.4866014511
Atomization enthalpy at 298.15 K (kcal/mol): -1656.376521454
Atomization free energy at 298.15 K (kcal/mol): -1529.9598133321