Molecule SMILES: CC1(CC1)C12CN1CC2
Rotational constants A, B, C (GHz): 3.03423, 1.32, 1.19422
Dipole moment mu (Debye): 1.518
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1167.9958
Zero-point vibrational energy (Hartree): 0.194609
Internal energy at 0 K (Hartree): -367.157835
Internal energy at 298.15 K (Hartree): -367.149185
Enthalpy at 298.15 K (Hartree): -367.148241
Free energy at 298.15 K (Hartree): -367.191009
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2068.425913741
Atomization energy at 298.15 K (kcal/mol): -2082.5511413311
Atomization enthalpy at 298.15 K (kcal/mol): -2094.999037364
Atomization free energy at 298.15 K (kcal/mol): -1919.8794732251