Molecule SMILES: C1CC2(C1)CN2CC#N
Rotational constants A, B, C (GHz): 5.19404, 0.83618, 0.79844
Dipole moment mu (Debye): 4.813
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1453.5589
Zero-point vibrational energy (Hartree): 0.159198
Internal energy at 0 K (Hartree): -382.038854
Internal energy at 298.15 K (Hartree): -382.03015
Enthalpy at 298.15 K (Hartree): -382.029206
Free energy at 298.15 K (Hartree): -382.072936
Heat capacity at 298.15 K (cal/mol K): 32.219
Atomization energy at 0 K (kcal/mol): -1845.502713982
Atomization energy at 298.15 K (kcal/mol): -1856.927770345
Atomization enthalpy at 298.15 K (kcal/mol): -1867.596678363
Atomization free energy at 298.15 K (kcal/mol): -1717.274387377