Molecule SMILES: CC1CC2(CN1C2)C#N
Rotational constants A, B, C (GHz): 3.77102, 1.19279, 1.09321
Dipole moment mu (Debye): 3.3416
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1158.3959
Zero-point vibrational energy (Hartree): 0.161686
Internal energy at 0 K (Hartree): -382.057713
Internal energy at 298.15 K (Hartree): -382.049926
Enthalpy at 298.15 K (Hartree): -382.048981
Free energy at 298.15 K (Hartree): -382.08976
Heat capacity at 298.15 K (cal/mol K): 30.854
Atomization energy at 0 K (kcal/mol): -1857.336906213
Atomization energy at 298.15 K (kcal/mol): -1869.3373883291
Atomization enthalpy at 298.15 K (kcal/mol): -1880.005668838
Atomization free energy at 298.15 K (kcal/mol): -1727.8315987931