Molecule SMILES: CN1CC1(CC#N)C#N
Rotational constants A, B, C (GHz): 1.88504, 1.61791, 1.06711
Dipole moment mu (Debye): 6.1857
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1150.2994
Zero-point vibrational energy (Hartree): 0.123115
Internal energy at 0 K (Hartree): -396.916999
Internal energy at 298.15 K (Hartree): -396.907926
Enthalpy at 298.15 K (Hartree): -396.906981
Free energy at 298.15 K (Hartree): -396.951174
Heat capacity at 298.15 K (cal/mol K): 32.252
Atomization energy at 0 K (kcal/mol): -1620.776053357
Atomization energy at 298.15 K (kcal/mol): -1629.303273158
Atomization enthalpy at 298.15 K (kcal/mol): -1638.192565652
Atomization free energy at 298.15 K (kcal/mol): -1512.354420828