Molecule SMILES: C1CC1(CC#N)CC#N
Rotational constants A, B, C (GHz): 1.93812, 1.40004, 0.96165
Dipole moment mu (Debye): 4.4711
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.3174
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1237.9791
Zero-point vibrational energy (Hartree): 0.135563
Internal energy at 0 K (Hartree): -380.891306
Internal energy at 298.15 K (Hartree): -380.882322
Enthalpy at 298.15 K (Hartree): -380.881378
Free energy at 298.15 K (Hartree): -380.925807
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1753.257635964
Atomization energy at 298.15 K (kcal/mol): -1762.729884319
Atomization enthalpy at 298.15 K (kcal/mol): -1772.212800327
Atomization free energy at 298.15 K (kcal/mol): -1638.6631974021