Molecule SMILES: NC1(CCN2CC12)C#N
Rotational constants A, B, C (GHz): 2.67318, 1.47109, 1.32133
Dipole moment mu (Debye): 3.3589
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1041.6317
Zero-point vibrational energy (Hartree): 0.149845
Internal energy at 0 K (Hartree): -398.114937
Internal energy at 298.15 K (Hartree): -398.10686
Enthalpy at 298.15 K (Hartree): -398.105916
Free energy at 298.15 K (Hartree): -398.147318
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1744.641309885
Atomization energy at 298.15 K (kcal/mol): -1755.570634138
Atomization enthalpy at 298.15 K (kcal/mol): -1765.646546151
Atomization free energy at 298.15 K (kcal/mol): -1621.722964438