Molecule SMILES: C#CC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.14185, 1.8334, 1.21763
Dipole moment mu (Debye): 4.3559
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1034.6665
Zero-point vibrational energy (Hartree): 0.124174
Internal energy at 0 K (Hartree): -363.559702
Internal energy at 298.15 K (Hartree): -363.551702
Enthalpy at 298.15 K (Hartree): -363.550757
Free energy at 298.15 K (Hartree): -363.592318
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1694.1199327861
Atomization energy at 298.15 K (kcal/mol): -1703.3217247621
Atomization enthalpy at 298.15 K (kcal/mol): -1712.211017256
Atomization free energy at 298.15 K (kcal/mol): -1585.336227564