Molecule SMILES: CC1C=C(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.32985, 1.20093, 0.98135
Dipole moment mu (Debye): 4.7081
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1218.8258
Zero-point vibrational energy (Hartree): 0.148987
Internal energy at 0 K (Hartree): -364.834427
Internal energy at 298.15 K (Hartree): -364.826441
Enthalpy at 298.15 K (Hartree): -364.825497
Free energy at 298.15 K (Hartree): -364.86688
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1866.1697228971
Atomization energy at 298.15 K (kcal/mol): -1877.1574054871
Atomization enthalpy at 298.15 K (kcal/mol): -1887.2333175
Atomization free energy at 298.15 K (kcal/mol): -1743.912771936