Molecule SMILES: CN1C2CC(N)C12C#N
Rotational constants A, B, C (GHz): 2.18602, 1.48734, 1.25772
Dipole moment mu (Debye): 4.1073
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1102.1481
Zero-point vibrational energy (Hartree): 0.148063
Internal energy at 0 K (Hartree): -398.084706
Internal energy at 298.15 K (Hartree): -398.075919
Enthalpy at 298.15 K (Hartree): -398.074975
Free energy at 298.15 K (Hartree): -398.117848
Heat capacity at 298.15 K (cal/mol K): 33.102
Atomization energy at 0 K (kcal/mol): -1725.671085306
Atomization energy at 298.15 K (kcal/mol): -1736.154878169
Atomization enthalpy at 298.15 K (kcal/mol): -1746.230790182
Atomization free energy at 298.15 K (kcal/mol): -1603.230274208