Molecule SMILES: CC1C(C)C2(CN12)C#N
Rotational constants A, B, C (GHz): 2.97462, 1.27902, 1.06811
Dipole moment mu (Debye): 4.9057
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1184.4853
Zero-point vibrational energy (Hartree): 0.158983
Internal energy at 0 K (Hartree): -382.046664
Internal energy at 298.15 K (Hartree): -382.037753
Enthalpy at 298.15 K (Hartree): -382.036809
Free energy at 298.15 K (Hartree): -382.079935
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1850.4035592721
Atomization energy at 298.15 K (kcal/mol): -1861.6987212721
Atomization enthalpy at 298.15 K (kcal/mol): -1872.36762929
Atomization free energy at 298.15 K (kcal/mol): -1721.6663228681