Molecule SMILES: CC1(CC1C#N)C1CN1
Rotational constants A, B, C (GHz): 3.74454, 1.01167, 0.92258
Dipole moment mu (Debye): 3.903
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1301.5044
Zero-point vibrational energy (Hartree): 0.159266
Internal energy at 0 K (Hartree): -382.047828
Internal energy at 298.15 K (Hartree): -382.03882
Enthalpy at 298.15 K (Hartree): -382.037876
Free energy at 298.15 K (Hartree): -382.081725
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1851.133979748
Atomization energy at 298.15 K (kcal/mol): -1862.368273375
Atomization enthalpy at 298.15 K (kcal/mol): -1873.037181393
Atomization free energy at 298.15 K (kcal/mol): -1722.7895639781