Molecule SMILES: CC1CC2(CC#N)CN12
Rotational constants A, B, C (GHz): 4.44869, 0.9234, 0.87931
Dipole moment mu (Debye): 3.262
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1366.2398
Zero-point vibrational energy (Hartree): 0.159283
Internal energy at 0 K (Hartree): -382.046885
Internal energy at 298.15 K (Hartree): -382.038118
Enthalpy at 298.15 K (Hartree): -382.037174
Free energy at 298.15 K (Hartree): -382.08075
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1850.542238761
Atomization energy at 298.15 K (kcal/mol): -1861.9277620571
Atomization enthalpy at 298.15 K (kcal/mol): -1872.596670075
Atomization free energy at 298.15 K (kcal/mol): -1722.1777427031