Molecule SMILES: CC(C)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.34171, 1.86963, 1.50327
Dipole moment mu (Debye): 4.0484
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 980.409
Zero-point vibrational energy (Hartree): 0.16446
Internal energy at 0 K (Hartree): -327.942798
Internal energy at 298.15 K (Hartree): -327.933931
Enthalpy at 298.15 K (Hartree): -327.932986
Free energy at 298.15 K (Hartree): -327.975846
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1837.67893177
Atomization energy at 298.15 K (kcal/mol): -1849.001704166
Atomization enthalpy at 298.15 K (kcal/mol): -1859.670612184
Atomization free energy at 298.15 K (kcal/mol): -1711.551505297