Molecule SMILES: c1cnc(nc1)C2CC2
Rotational constants A, B, C (GHz): 4.44366, 1.19311, 1.0153
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1174.5634
Zero-point vibrational energy (Hartree): 0.13907
Internal energy at 0 K (Hartree): -380.918194
Internal energy at 298.15 K (Hartree): -380.91099
Enthalpy at 298.15 K (Hartree): -380.910046
Free energy at 298.15 K (Hartree): -380.950295
Heat capacity at 298.15 K (cal/mol K): 27.696
Atomization energy at 0 K (kcal/mol): -1770.1300979561
Atomization energy at 298.15 K (kcal/mol): -1780.7193123311
Atomization enthalpy at 298.15 K (kcal/mol): -1790.202228339
Atomization free energy at 298.15 K (kcal/mol): -1654.029637794