Molecule SMILES: CC1(CCN2CC12)C#N
Rotational constants A, B, C (GHz): 2.60464, 1.48593, 1.31686
Dipole moment mu (Debye): 4.3358
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1061.9293
Zero-point vibrational energy (Hartree): 0.160836
Internal energy at 0 K (Hartree): -382.071668
Internal energy at 298.15 K (Hartree): -382.063507
Enthalpy at 298.15 K (Hartree): -382.062562
Free energy at 298.15 K (Hartree): -382.104037
Heat capacity at 298.15 K (cal/mol K): 31.823
Atomization energy at 0 K (kcal/mol): -1866.093794308
Atomization energy at 298.15 K (kcal/mol): -1877.8595880581
Atomization enthalpy at 298.15 K (kcal/mol): -1888.527868567
Atomization free energy at 298.15 K (kcal/mol): -1736.790544786