Molecule SMILES: CCC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 3.35513, 1.29935, 0.99596
Dipole moment mu (Debye): 4.3259
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0425
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1208.8722
Zero-point vibrational energy (Hartree): 0.161554
Internal energy at 0 K (Hartree): -382.081563
Internal energy at 298.15 K (Hartree): -382.073509
Enthalpy at 298.15 K (Hartree): -382.072565
Free energy at 298.15 K (Hartree): -382.114646
Heat capacity at 298.15 K (cal/mol K): 30.272
Atomization energy at 0 K (kcal/mol): -1872.3029958631
Atomization energy at 298.15 K (kcal/mol): -1884.1359330761
Atomization enthalpy at 298.15 K (kcal/mol): -1894.804841094
Atomization free energy at 298.15 K (kcal/mol): -1743.4477877671