Molecule SMILES: CC1(C#N)C2CCC1N2
Rotational constants A, B, C (GHz): 3.0106, 1.51898, 1.28856
Dipole moment mu (Debye): 3.662
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1037.5874
Zero-point vibrational energy (Hartree): 0.161826
Internal energy at 0 K (Hartree): -382.06263
Internal energy at 298.15 K (Hartree): -382.054811
Enthalpy at 298.15 K (Hartree): -382.053867
Free energy at 298.15 K (Hartree): -382.094576
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1860.422367966
Atomization energy at 298.15 K (kcal/mol): -1872.402769794
Atomization enthalpy at 298.15 K (kcal/mol): -1883.071677812
Atomization free energy at 298.15 K (kcal/mol): -1730.8536821371