Molecule SMILES: CC1(CC(C1)C#N)C
Rotational constants A, B, C (GHz): 4.6181, 1.19024, 1.13055
Dipole moment mu (Debye): 4.3882
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.3006
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1122.3463
Zero-point vibrational energy (Hartree): 0.164951
Internal energy at 0 K (Hartree): -327.946044
Internal energy at 298.15 K (Hartree): -327.937546
Enthalpy at 298.15 K (Hartree): -327.936601
Free energy at 298.15 K (Hartree): -327.978803
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1839.715825984
Atomization energy at 298.15 K (kcal/mol): -1851.2701492011
Atomization enthalpy at 298.15 K (kcal/mol): -1861.939057219
Atomization free energy at 298.15 K (kcal/mol): -1713.4070494101