Molecule SMILES: CN1C2CC(CC12)C#N
Rotational constants A, B, C (GHz): 3.78673, 1.06126, 1.04507
Dipole moment mu (Debye): 3.1898
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1215.8401
Zero-point vibrational energy (Hartree): 0.160659
Internal energy at 0 K (Hartree): -382.066286
Internal energy at 298.15 K (Hartree): -382.057745
Enthalpy at 298.15 K (Hartree): -382.0568
Free energy at 298.15 K (Hartree): -382.100005
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1862.71654087
Atomization energy at 298.15 K (kcal/mol): -1874.2438812001
Atomization enthalpy at 298.15 K (kcal/mol): -1884.912161709
Atomization free energy at 298.15 K (kcal/mol): -1734.260428498