Molecule SMILES: CC1CN2CC12C#N
Rotational constants A, B, C (GHz): 3.21098, 1.83482, 1.44736
Dipole moment mu (Debye): 4.6341
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 903.1561
Zero-point vibrational energy (Hartree): 0.131194
Internal energy at 0 K (Hartree): -342.755173
Internal energy at 298.15 K (Hartree): -342.747792
Enthalpy at 298.15 K (Hartree): -342.746848
Free energy at 298.15 K (Hartree): -342.786668
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1571.681004215
Atomization energy at 298.15 K (kcal/mol): -1581.2699692441
Atomization enthalpy at 298.15 K (kcal/mol): -1590.160516756
Atomization free energy at 298.15 K (kcal/mol): -1464.327392004