Molecule SMILES: CC12C3C4C1C4(C#N)C23
Rotational constants A, B, C (GHz): 4.36428, 1.21204, 1.15659
Dipole moment mu (Debye): 4.8343
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1088.9193
Zero-point vibrational energy (Hartree): 0.1239
Internal energy at 0 K (Hartree): -363.525023
Internal energy at 298.15 K (Hartree): -363.517616
Enthalpy at 298.15 K (Hartree): -363.516672
Free energy at 298.15 K (Hartree): -363.556728
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1672.358548175
Atomization energy at 298.15 K (kcal/mol): -1681.9324529881
Atomization enthalpy at 298.15 K (kcal/mol): -1690.822372991
Atomization free energy at 298.15 K (kcal/mol): -1563.0031822541