Molecule SMILES: C1CC2(CC2)C=C1C#N
Rotational constants A, B, C (GHz): 4.13169, 1.00881, 0.87822
Dipole moment mu (Debye): 4.8847
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1319.5474
Zero-point vibrational energy (Hartree): 0.149073
Internal energy at 0 K (Hartree): -364.837363
Internal energy at 298.15 K (Hartree): -364.82928
Enthalpy at 298.15 K (Hartree): -364.828335
Free energy at 298.15 K (Hartree): -364.87038
Heat capacity at 298.15 K (cal/mol K): 30.762
Atomization energy at 0 K (kcal/mol): -1868.012089321
Atomization energy at 298.15 K (kcal/mol): -1878.938903538
Atomization enthalpy at 298.15 K (kcal/mol): -1889.014188042
Atomization free energy at 298.15 K (kcal/mol): -1746.109053436