Molecule SMILES: CC1=Cc2nccn2C1
Rotational constants A, B, C (GHz): 5.03456, 1.25865, 1.01968
Dipole moment mu (Debye): 4.2232
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1146.6536
Zero-point vibrational energy (Hartree): 0.13887
Internal energy at 0 K (Hartree): -380.927713
Internal energy at 298.15 K (Hartree): -380.920423
Enthalpy at 298.15 K (Hartree): -380.919479
Free energy at 298.15 K (Hartree): -380.959349
Heat capacity at 298.15 K (cal/mol K): 28.194
Atomization energy at 0 K (kcal/mol): -1776.103356127
Atomization energy at 298.15 K (kcal/mol): -1786.6386047281
Atomization enthalpy at 298.15 K (kcal/mol): -1796.121520736
Atomization free energy at 298.15 K (kcal/mol): -1659.71110428