Molecule SMILES: CC1(C=CC2CN12)C#N
Rotational constants A, B, C (GHz): 2.82273, 1.49341, 1.37356
Dipole moment mu (Debye): 4.9547
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1012.3809
Zero-point vibrational energy (Hartree): 0.136447
Internal energy at 0 K (Hartree): -380.86021
Internal energy at 298.15 K (Hartree): -380.852367
Enthalpy at 298.15 K (Hartree): -380.851423
Free energy at 298.15 K (Hartree): -380.892235
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1733.7446161001
Atomization energy at 298.15 K (kcal/mol): -1743.9328522241
Atomization enthalpy at 298.15 K (kcal/mol): -1753.415768232
Atomization free energy at 298.15 K (kcal/mol): -1617.5964652541