Molecule SMILES: CC1C2C=CC(C#N)C12
Rotational constants A, B, C (GHz): 2.5657, 1.59187, 1.28628
Dipole moment mu (Debye): 4.0835
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1038.9534
Zero-point vibrational energy (Hartree): 0.148985
Internal energy at 0 K (Hartree): -364.824702
Internal energy at 298.15 K (Hartree): -364.816751
Enthalpy at 298.15 K (Hartree): -364.815807
Free energy at 298.15 K (Hartree): -364.857052
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1860.0671978721
Atomization energy at 298.15 K (kcal/mol): -1871.0768432771
Atomization enthalpy at 298.15 K (kcal/mol): -1881.15275529
Atomization free energy at 298.15 K (kcal/mol): -1737.7456134841