Molecule SMILES: CC1C2CN2CC1C#N
Rotational constants A, B, C (GHz): 2.27938, 1.67537, 1.31715
Dipole moment mu (Debye): 3.2157
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1048.7683
Zero-point vibrational energy (Hartree): 0.161184
Internal energy at 0 K (Hartree): -382.071864
Internal energy at 298.15 K (Hartree): -382.063722
Enthalpy at 298.15 K (Hartree): -382.062777
Free energy at 298.15 K (Hartree): -382.104403
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1866.216786072
Atomization energy at 298.15 K (kcal/mol): -1877.994502493
Atomization enthalpy at 298.15 K (kcal/mol): -1888.662783002
Atomization free energy at 298.15 K (kcal/mol): -1737.02021308