Molecule SMILES: CC12C3C4C3C1(C#N)C24
Rotational constants A, B, C (GHz): 2.82804, 1.68752, 1.2844
Dipole moment mu (Debye): 4.5984
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 992.0753
Zero-point vibrational energy (Hartree): 0.123906
Internal energy at 0 K (Hartree): -363.525902
Internal energy at 298.15 K (Hartree): -363.518488
Enthalpy at 298.15 K (Hartree): -363.517544
Free energy at 298.15 K (Hartree): -363.557647
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1672.910128586
Atomization energy at 298.15 K (kcal/mol): -1682.4796408361
Atomization enthalpy at 298.15 K (kcal/mol): -1691.369560839
Atomization free energy at 298.15 K (kcal/mol): -1563.579863025