Molecule SMILES: C1CC2(CC2)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.32778, 1.67727, 1.07584
Dipole moment mu (Debye): 4.3684
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1126.237
Zero-point vibrational energy (Hartree): 0.148981
Internal energy at 0 K (Hartree): -364.836587
Internal energy at 298.15 K (Hartree): -364.828535
Enthalpy at 298.15 K (Hartree): -364.827591
Free energy at 298.15 K (Hartree): -364.869452
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1867.525142337
Atomization energy at 298.15 K (kcal/mol): -1878.471409333
Atomization enthalpy at 298.15 K (kcal/mol): -1888.547321346
Atomization free energy at 298.15 K (kcal/mol): -1745.526725084