Molecule SMILES: CC1C2C3CC3(C#N)C12
Rotational constants A, B, C (GHz): 2.44221, 1.7217, 1.21493
Dipole moment mu (Debye): 4.3198
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1054.7204
Zero-point vibrational energy (Hartree): 0.148608
Internal energy at 0 K (Hartree): -364.788599
Internal energy at 298.15 K (Hartree): -364.780725
Enthalpy at 298.15 K (Hartree): -364.77978
Free energy at 298.15 K (Hartree): -364.820826
Heat capacity at 298.15 K (cal/mol K): 30.686
Atomization energy at 0 K (kcal/mol): -1837.412240445
Atomization energy at 298.15 K (kcal/mol): -1848.4702040431
Atomization enthalpy at 298.15 K (kcal/mol): -1858.545488547
Atomization free energy at 298.15 K (kcal/mol): -1715.0134724501