Molecule SMILES: CC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 3.80408, 1.75211, 1.52253
Dipole moment mu (Debye): 4.2687
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 870.5603
Zero-point vibrational energy (Hartree): 0.130954
Internal energy at 0 K (Hartree): -342.750298
Internal energy at 298.15 K (Hartree): -342.742965
Enthalpy at 298.15 K (Hartree): -342.742021
Free energy at 298.15 K (Hartree): -342.781579
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1568.62189784
Atomization energy at 298.15 K (kcal/mol): -1578.2409833011
Atomization enthalpy at 298.15 K (kcal/mol): -1587.131530813
Atomization free energy at 298.15 K (kcal/mol): -1461.133998703