Molecule SMILES: CC1=CC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.27626, 1.75637, 1.13337
Dipole moment mu (Debye): 3.9719
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1095.7234
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -364.832779
Internal energy at 298.15 K (Hartree): -364.824689
Enthalpy at 298.15 K (Hartree): -364.823745
Free energy at 298.15 K (Hartree): -364.865373
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1865.1355880651
Atomization energy at 298.15 K (kcal/mol): -1876.0580097191
Atomization enthalpy at 298.15 K (kcal/mol): -1886.133921732
Atomization free energy at 298.15 K (kcal/mol): -1742.9671158731