Molecule SMILES: CCC12CN1CC21CN1
Rotational constants A, B, C (GHz): 2.15171, 1.69869, 1.25682
Dipole moment mu (Debye): 2.2025
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1116.5674
Zero-point vibrational energy (Hartree): 0.182862
Internal energy at 0 K (Hartree): -383.198827
Internal energy at 298.15 K (Hartree): -383.190097
Enthalpy at 298.15 K (Hartree): -383.189152
Free energy at 298.15 K (Hartree): -383.232014
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1945.544591325
Atomization energy at 298.15 K (kcal/mol): -1958.730437942
Atomization enthalpy at 298.15 K (kcal/mol): -1970.584710461
Atomization free energy at 298.15 K (kcal/mol): -1803.383682393