Molecule SMILES: CC1CC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.16303, 1.19004, 1.00877
Dipole moment mu (Debye): 4.3876
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.2863
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1233.3916
Zero-point vibrational energy (Hartree): 0.172898
Internal energy at 0 K (Hartree): -366.038146
Internal energy at 298.15 K (Hartree): -366.029848
Enthalpy at 298.15 K (Hartree): -366.028903
Free energy at 298.15 K (Hartree): -366.070968
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1993.662608954
Atomization energy at 298.15 K (kcal/mol): -2006.2316142241
Atomization enthalpy at 298.15 K (kcal/mol): -2017.492890738
Atomization free energy at 298.15 K (kcal/mol): -1858.2662470421