Molecule SMILES: CC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 4.27564, 1.42162, 1.30078
Dipole moment mu (Debye): 4.2063
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 988.5804
Zero-point vibrational energy (Hartree): 0.142591
Internal energy at 0 K (Hartree): -326.720485
Internal energy at 298.15 K (Hartree): -326.712946
Enthalpy at 298.15 K (Hartree): -326.712002
Free energy at 298.15 K (Hartree): -326.752194
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1698.518143367
Atomization energy at 298.15 K (kcal/mol): -1708.8971422271
Atomization enthalpy at 298.15 K (kcal/mol): -1718.380685744
Atomization free energy at 298.15 K (kcal/mol): -1584.921444115