Molecule SMILES: CC1C2CC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.49943, 1.6926, 1.24667
Dipole moment mu (Debye): 4.2378
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1042.8951
Zero-point vibrational energy (Hartree): 0.148737
Internal energy at 0 K (Hartree): -364.798492
Internal energy at 298.15 K (Hartree): -364.790762
Enthalpy at 298.15 K (Hartree): -364.789818
Free energy at 298.15 K (Hartree): -364.830414
Heat capacity at 298.15 K (cal/mol K): 30.752
Atomization energy at 0 K (kcal/mol): -1843.6201869821
Atomization energy at 298.15 K (kcal/mol): -1854.7685118761
Atomization enthalpy at 298.15 K (kcal/mol): -1864.844423889
Atomization free energy at 298.15 K (kcal/mol): -1721.0300287421