Molecule SMILES: CC1(CC1(C)C#N)C#C
Rotational constants A, B, C (GHz): 1.98028, 1.70653, 1.09328
Dipole moment mu (Debye): 4.2925
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1154.5961
Zero-point vibrational energy (Hartree): 0.144569
Internal energy at 0 K (Hartree): -364.788509
Internal energy at 298.15 K (Hartree): -364.778649
Enthalpy at 298.15 K (Hartree): -364.777705
Free energy at 298.15 K (Hartree): -364.822708
Heat capacity at 298.15 K (cal/mol K): 36.364
Atomization energy at 0 K (kcal/mol): -1837.355764635
Atomization energy at 298.15 K (kcal/mol): -1847.1674953591
Atomization enthalpy at 298.15 K (kcal/mol): -1857.243407372
Atomization free energy at 298.15 K (kcal/mol): -1716.1944443881