Molecule SMILES: CC1(CC2CCN12)C#N
Rotational constants A, B, C (GHz): 3.23007, 1.29055, 1.20721
Dipole moment mu (Debye): 5.1341
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1111.0482
Zero-point vibrational energy (Hartree): 0.159903
Internal energy at 0 K (Hartree): -382.039448
Internal energy at 298.15 K (Hartree): -382.031155
Enthalpy at 298.15 K (Hartree): -382.03021
Free energy at 298.15 K (Hartree): -382.072446
Heat capacity at 298.15 K (cal/mol K): 31.877
Atomization energy at 0 K (kcal/mol): -1845.8754543281
Atomization energy at 298.15 K (kcal/mol): -1857.5584168901
Atomization enthalpy at 298.15 K (kcal/mol): -1868.226697399
Atomization free energy at 298.15 K (kcal/mol): -1716.9669079671