Molecule SMILES: C#CC1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.56012, 0.95911, 0.90092
Dipole moment mu (Debye): 3.8221
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1259.68
Zero-point vibrational energy (Hartree): 0.124013
Internal energy at 0 K (Hartree): -363.566605
Internal energy at 298.15 K (Hartree): -363.558489
Enthalpy at 298.15 K (Hartree): -363.557545
Free energy at 298.15 K (Hartree): -363.599351
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1698.451627413
Atomization energy at 298.15 K (kcal/mol): -1707.5806283451
Atomization enthalpy at 298.15 K (kcal/mol): -1716.470548348
Atomization free energy at 298.15 K (kcal/mol): -1589.7494983611