Molecule SMILES: CCC12CC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.6357, 1.25615, 1.01923
Dipole moment mu (Debye): 4.4564
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1237.3002
Zero-point vibrational energy (Hartree): 0.159822
Internal energy at 0 K (Hartree): -382.052463
Internal energy at 298.15 K (Hartree): -382.043625
Enthalpy at 298.15 K (Hartree): -382.042681
Free energy at 298.15 K (Hartree): -382.08625
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1854.0424839631
Atomization energy at 298.15 K (kcal/mol): -1865.3834541201
Atomization enthalpy at 298.15 K (kcal/mol): -1876.052362138
Atomization free energy at 298.15 K (kcal/mol): -1725.6290422031