Molecule SMILES: CN1CC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.75875, 1.3831, 1.25536
Dipole moment mu (Debye): 4.4932
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 973.0062
Zero-point vibrational energy (Hartree): 0.130945
Internal energy at 0 K (Hartree): -342.751214
Internal energy at 298.15 K (Hartree): -342.7438
Enthalpy at 298.15 K (Hartree): -342.742856
Free energy at 298.15 K (Hartree): -342.78271
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1569.196696084
Atomization energy at 298.15 K (kcal/mol): -1578.7649533161
Atomization enthalpy at 298.15 K (kcal/mol): -1587.655500828
Atomization free energy at 298.15 K (kcal/mol): -1461.843711382