Molecule SMILES: CCn1cc(cn1)C#N
Rotational constants A, B, C (GHz): 5.30648, 0.88782, 0.81054
Dipole moment mu (Debye): 5.4589
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1395.1201
Zero-point vibrational energy (Hartree): 0.126318
Internal energy at 0 K (Hartree): -396.97573
Internal energy at 298.15 K (Hartree): -396.967523
Enthalpy at 298.15 K (Hartree): -396.966579
Free energy at 298.15 K (Hartree): -397.009417
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1657.630284436
Atomization energy at 298.15 K (kcal/mol): -1666.7009270311
Atomization enthalpy at 298.15 K (kcal/mol): -1675.590847034
Atomization free energy at 298.15 K (kcal/mol): -1548.902427515