Molecule SMILES: CC12CN(CC1)C2C#N
Rotational constants A, B, C (GHz): 2.39143, 1.66965, 1.35813
Dipole moment mu (Debye): 4.1894
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1033.4866
Zero-point vibrational energy (Hartree): 0.161346
Internal energy at 0 K (Hartree): -382.057171
Internal energy at 298.15 K (Hartree): -382.049306
Enthalpy at 298.15 K (Hartree): -382.048362
Free energy at 298.15 K (Hartree): -382.08922
Heat capacity at 298.15 K (cal/mol K): 31.026
Atomization energy at 0 K (kcal/mol): -1856.996796335
Atomization energy at 298.15 K (kcal/mol): -1868.9483327491
Atomization enthalpy at 298.15 K (kcal/mol): -1879.617240767
Atomization free energy at 298.15 K (kcal/mol): -1727.492743933