Molecule SMILES: NC1C(CC11CN1)C#N
Rotational constants A, B, C (GHz): 3.22615, 1.11457, 0.92752
Dipole moment mu (Debye): 5.1252
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1260.5412
Zero-point vibrational energy (Hartree): 0.148831
Internal energy at 0 K (Hartree): -398.097983
Internal energy at 298.15 K (Hartree): -398.089351
Enthalpy at 298.15 K (Hartree): -398.088407
Free energy at 298.15 K (Hartree): -398.131371
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1734.002522299
Atomization energy at 298.15 K (kcal/mol): -1744.5835790571
Atomization enthalpy at 298.15 K (kcal/mol): -1754.65949107
Atomization free energy at 298.15 K (kcal/mol): -1611.716078415