Molecule SMILES: CC1(CN1)C1CC1C#N
Rotational constants A, B, C (GHz): 2.60631, 1.25358, 1.10036
Dipole moment mu (Debye): 2.7922
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1186.2239
Zero-point vibrational energy (Hartree): 0.15951
Internal energy at 0 K (Hartree): -382.048297
Internal energy at 298.15 K (Hartree): -382.039471
Enthalpy at 298.15 K (Hartree): -382.038527
Free energy at 298.15 K (Hartree): -382.082064
Heat capacity at 298.15 K (cal/mol K): 33.434
Atomization energy at 0 K (kcal/mol): -1851.428281469
Atomization energy at 298.15 K (kcal/mol): -1862.7767817341
Atomization enthalpy at 298.15 K (kcal/mol): -1873.445689752
Atomization free energy at 298.15 K (kcal/mol): -1723.002289529