Molecule SMILES: CC12CN1C1(CC21)C#N
Rotational constants A, B, C (GHz): 3.27445, 1.28248, 1.20517
Dipole moment mu (Debye): 5.3531
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1095.2673
Zero-point vibrational energy (Hartree): 0.135525
Internal energy at 0 K (Hartree): -380.803296
Internal energy at 298.15 K (Hartree): -380.795382
Enthalpy at 298.15 K (Hartree): -380.794438
Free energy at 298.15 K (Hartree): -380.835472
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1698.030568874
Atomization energy at 298.15 K (kcal/mol): -1708.1742518591
Atomization enthalpy at 298.15 K (kcal/mol): -1717.657167867
Atomization free energy at 298.15 K (kcal/mol): -1581.977171887