Molecule SMILES: Cc1cc(nc(n1)C)C
Rotational constants A, B, C (GHz): 1.94708, 1.76825, 0.94283
Dipole moment mu (Debye): 1.835
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1274.813
Zero-point vibrational energy (Hartree): 0.15833
Internal energy at 0 K (Hartree): -382.157565
Internal energy at 298.15 K (Hartree): -382.147879
Enthalpy at 298.15 K (Hartree): -382.146935
Free energy at 298.15 K (Hartree): -382.194232
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1919.994934881
Atomization energy at 298.15 K (kcal/mol): -1930.8037774061
Atomization enthalpy at 298.15 K (kcal/mol): -1941.472685424
Atomization free energy at 298.15 K (kcal/mol): -1793.3887190411