Molecule SMILES: CCC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.41044, 1.46741, 1.1266
Dipole moment mu (Debye): 4.274
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1149.8036
Zero-point vibrational energy (Hartree): 0.159495
Internal energy at 0 K (Hartree): -382.038729
Internal energy at 298.15 K (Hartree): -382.030082
Enthalpy at 298.15 K (Hartree): -382.029138
Free energy at 298.15 K (Hartree): -382.071935
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1845.424275357
Atomization energy at 298.15 K (kcal/mol): -1856.8850997331
Atomization enthalpy at 298.15 K (kcal/mol): -1867.554007751
Atomization free energy at 298.15 K (kcal/mol): -1716.646250868