Molecule SMILES: CNC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.44939, 1.51935, 1.15609
Dipole moment mu (Debye): 4.6637
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1110.3027
Zero-point vibrational energy (Hartree): 0.147996
Internal energy at 0 K (Hartree): -398.073566
Internal energy at 298.15 K (Hartree): -398.06501
Enthalpy at 298.15 K (Hartree): -398.064066
Free energy at 298.15 K (Hartree): -398.106671
Heat capacity at 298.15 K (cal/mol K): 32.131
Atomization energy at 0 K (kcal/mol): -1718.680635046
Atomization energy at 298.15 K (kcal/mol): -1729.309382488
Atomization enthalpy at 298.15 K (kcal/mol): -1739.385294501
Atomization free energy at 298.15 K (kcal/mol): -1596.216606115