Molecule SMILES: CC1C2CC=CC12C#N
Rotational constants A, B, C (GHz): 2.56123, 1.47896, 1.22164
Dipole moment mu (Debye): 4.6516
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1089.6866
Zero-point vibrational energy (Hartree): 0.148631
Internal energy at 0 K (Hartree): -364.832669
Internal energy at 298.15 K (Hartree): -364.824581
Enthalpy at 298.15 K (Hartree): -364.823637
Free energy at 298.15 K (Hartree): -364.865059
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1865.0665620751
Atomization energy at 298.15 K (kcal/mol): -1875.9902387471
Atomization enthalpy at 298.15 K (kcal/mol): -1886.06615076
Atomization free energy at 298.15 K (kcal/mol): -1742.770078047