Molecule SMILES: C#CC12CC1CC2C#N
Rotational constants A, B, C (GHz): 2.43675, 1.42269, 1.10232
Dipole moment mu (Debye): 4.1
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1123.3083
Zero-point vibrational energy (Hartree): 0.123894
Internal energy at 0 K (Hartree): -363.567185
Internal energy at 298.15 K (Hartree): -363.559056
Enthalpy at 298.15 K (Hartree): -363.558112
Free energy at 298.15 K (Hartree): -363.599947
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1698.8155826331
Atomization energy at 298.15 K (kcal/mol): -1707.9364259481
Atomization enthalpy at 298.15 K (kcal/mol): -1716.826345951
Atomization free energy at 298.15 K (kcal/mol): -1590.1234937251