Molecule SMILES: CC12CC(C1)(CC2)C#N
Rotational constants A, B, C (GHz): 3.6518, 1.20565, 1.07242
Dipole moment mu (Debye): 4.5006
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2982
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1182.443
Zero-point vibrational energy (Hartree): 0.172745
Internal energy at 0 K (Hartree): -366.035758
Internal energy at 298.15 K (Hartree): -366.027685
Enthalpy at 298.15 K (Hartree): -366.026741
Free energy at 298.15 K (Hartree): -366.067907
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1992.164117462
Atomization energy at 298.15 K (kcal/mol): -2004.8743122571
Atomization enthalpy at 298.15 K (kcal/mol): -2016.13621628
Atomization free energy at 298.15 K (kcal/mol): -1856.3454419931