Molecule SMILES: CC1C2CC1C2(N)C#N
Rotational constants A, B, C (GHz): 3.58813, 1.25182, 1.05377
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1172.3214
Zero-point vibrational energy (Hartree): 0.160116
Internal energy at 0 K (Hartree): -382.027493
Internal energy at 298.15 K (Hartree): -382.018957
Enthalpy at 298.15 K (Hartree): -382.018013
Free energy at 298.15 K (Hartree): -382.060147
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1838.3735842331
Atomization energy at 298.15 K (kcal/mol): -1849.9040621081
Atomization enthalpy at 298.15 K (kcal/mol): -1860.572970126
Atomization free energy at 298.15 K (kcal/mol): -1709.2491747761