Molecule SMILES: CC(C#N)C1CC=CC1
Rotational constants A, B, C (GHz): 3.0172, 1.13936, 0.86068
Dipole moment mu (Debye): 3.9296
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1338.0114
Zero-point vibrational energy (Hartree): 0.171785
Internal energy at 0 K (Hartree): -366.04774
Internal energy at 298.15 K (Hartree): -366.038835
Enthalpy at 298.15 K (Hartree): -366.037891
Free energy at 298.15 K (Hartree): -366.081678
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1999.6829303
Atomization energy at 298.15 K (kcal/mol): -2011.8710376071
Atomization enthalpy at 298.15 K (kcal/mol): -2023.13294163
Atomization free energy at 298.15 K (kcal/mol): -1864.986868432