Molecule SMILES: CC1=CC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.46016, 1.73511, 1.21382
Dipole moment mu (Debye): 3.9652
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1054.1751
Zero-point vibrational energy (Hartree): 0.148681
Internal energy at 0 K (Hartree): -364.806381
Internal energy at 298.15 K (Hartree): -364.798536
Enthalpy at 298.15 K (Hartree): -364.797592
Free energy at 298.15 K (Hartree): -364.838539
Heat capacity at 298.15 K (cal/mol K): 30.718
Atomization energy at 0 K (kcal/mol): -1848.570605483
Atomization energy at 298.15 K (kcal/mol): -1859.6467668421
Atomization enthalpy at 298.15 K (kcal/mol): -1869.722678855
Atomization free energy at 298.15 K (kcal/mol): -1726.1285393671