Molecule SMILES: CC1C=CC2(CN12)C#N
Rotational constants A, B, C (GHz): 3.96813, 1.22128, 1.07641
Dipole moment mu (Debye): 5.0887
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1136.3902
Zero-point vibrational energy (Hartree): 0.136629
Internal energy at 0 K (Hartree): -380.864548
Internal energy at 298.15 K (Hartree): -380.856672
Enthalpy at 298.15 K (Hartree): -380.855728
Free energy at 298.15 K (Hartree): -380.896735
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1736.4667501421
Atomization energy at 298.15 K (kcal/mol): -1746.6342784691
Atomization enthalpy at 298.15 K (kcal/mol): -1756.117194477
Atomization free energy at 298.15 K (kcal/mol): -1620.4202557541