Molecule SMILES: Cc1cnc(nc1C)N
Rotational constants A, B, C (GHz): 3.04566, 1.40418, 0.97309
Dipole moment mu (Debye): 1.1098
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1206.5809
Zero-point vibrational energy (Hartree): 0.148863
Internal energy at 0 K (Hartree): -398.215228
Internal energy at 298.15 K (Hartree): -398.206491
Enthalpy at 298.15 K (Hartree): -398.205546
Free energy at 298.15 K (Hartree): -398.248281
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1807.574815004
Atomization energy at 298.15 K (kcal/mol): -1818.0899833171
Atomization enthalpy at 298.15 K (kcal/mol): -1828.1652678211
Atomization free energy at 298.15 K (kcal/mol): -1685.0781556051