Molecule SMILES: CN1C2CC(=CC12)C#N
Rotational constants A, B, C (GHz): 3.60662, 1.14112, 1.11311
Dipole moment mu (Debye): 3.2903
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1143.8438
Zero-point vibrational energy (Hartree): 0.13717
Internal energy at 0 K (Hartree): -380.866684
Internal energy at 298.15 K (Hartree): -380.858847
Enthalpy at 298.15 K (Hartree): -380.857903
Free energy at 298.15 K (Hartree): -380.899015
Heat capacity at 298.15 K (cal/mol K): 29.899
Atomization energy at 0 K (kcal/mol): -1737.8071093661
Atomization energy at 298.15 K (kcal/mol): -1747.9991105441
Atomization enthalpy at 298.15 K (kcal/mol): -1757.482026552
Atomization free energy at 298.15 K (kcal/mol): -1621.8509762741