Molecule SMILES: CC12CC3C1C3(C2)C#N
Rotational constants A, B, C (GHz): 4.1146, 1.20695, 1.09257
Dipole moment mu (Debye): 4.7802
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1140.1645
Zero-point vibrational energy (Hartree): 0.148374
Internal energy at 0 K (Hartree): -364.789572
Internal energy at 298.15 K (Hartree): -364.781849
Enthalpy at 298.15 K (Hartree): -364.780904
Free energy at 298.15 K (Hartree): -364.821462
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1838.0228067021
Atomization energy at 298.15 K (kcal/mol): -1849.1755241591
Atomization enthalpy at 298.15 K (kcal/mol): -1859.250808663
Atomization free energy at 298.15 K (kcal/mol): -1715.4125681741