Molecule SMILES: CC1CC=CC1(C)C#N
Rotational constants A, B, C (GHz): 2.19241, 1.51298, 1.22712
Dipole moment mu (Debye): 4.2348
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1135.5572
Zero-point vibrational energy (Hartree): 0.171055
Internal energy at 0 K (Hartree): -366.048815
Internal energy at 298.15 K (Hartree): -366.039811
Enthalpy at 298.15 K (Hartree): -366.038867
Free energy at 298.15 K (Hartree): -366.082073
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -2000.3575024751
Atomization energy at 298.15 K (kcal/mol): -2012.4834863911
Atomization enthalpy at 298.15 K (kcal/mol): -2023.745390414
Atomization free energy at 298.15 K (kcal/mol): -1865.2347344871