Molecule SMILES: CCc1nccnn1
Rotational constants A, B, C (GHz): 4.89532, 1.59355, 1.31432
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 934.5426
Zero-point vibrational energy (Hartree): 0.120226
Internal energy at 0 K (Hartree): -358.861156
Internal energy at 298.15 K (Hartree): -358.854052
Enthalpy at 298.15 K (Hartree): -358.853108
Free energy at 298.15 K (Hartree): -358.893431
Heat capacity at 298.15 K (cal/mol K): 25.458
Atomization energy at 0 K (kcal/mol): -1489.582119218
Atomization energy at 298.15 K (kcal/mol): -1498.4557239871
Atomization enthalpy at 298.15 K (kcal/mol): -1506.753275494
Atomization free energy at 298.15 K (kcal/mol): -1389.095337994