Molecule SMILES: C#CC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.44768, 1.41245, 1.10031
Dipole moment mu (Debye): 4.2037
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1124.9863
Zero-point vibrational energy (Hartree): 0.12407
Internal energy at 0 K (Hartree): -363.566415
Internal energy at 298.15 K (Hartree): -363.558319
Enthalpy at 298.15 K (Hartree): -363.557374
Free energy at 298.15 K (Hartree): -363.599157
Heat capacity at 298.15 K (cal/mol K): 30.79
Atomization energy at 0 K (kcal/mol): -1698.3324007031
Atomization energy at 298.15 K (kcal/mol): -1707.4739518151
Atomization enthalpy at 298.15 K (kcal/mol): -1716.363244309
Atomization free energy at 298.15 K (kcal/mol): -1589.6277616151