Molecule SMILES: CC1(CCC=CC1)C#N
Rotational constants A, B, C (GHz): 2.23717, 1.48179, 1.36864
Dipole moment mu (Debye): 3.8614
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1099.783
Zero-point vibrational energy (Hartree): 0.172239
Internal energy at 0 K (Hartree): -366.054747
Internal energy at 298.15 K (Hartree): -366.046145
Enthalpy at 298.15 K (Hartree): -366.045201
Free energy at 298.15 K (Hartree): -366.087527
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -2004.0798858631
Atomization energy at 298.15 K (kcal/mol): -2016.4581283971
Atomization enthalpy at 298.15 K (kcal/mol): -2027.72003242
Atomization free energy at 298.15 K (kcal/mol): -1868.6571685731