Molecule SMILES: CCC1(CC2NC12)C#N
Rotational constants A, B, C (GHz): 2.34169, 1.49091, 1.13927
Dipole moment mu (Debye): 3.5085
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1144.2545
Zero-point vibrational energy (Hartree): 0.159653
Internal energy at 0 K (Hartree): -382.043531
Internal energy at 298.15 K (Hartree): -382.034871
Enthalpy at 298.15 K (Hartree): -382.033927
Free energy at 298.15 K (Hartree): -382.07671
Heat capacity at 298.15 K (cal/mol K): 32.867
Atomization energy at 0 K (kcal/mol): -1848.437573575
Atomization energy at 298.15 K (kcal/mol): -1859.8902403341
Atomization enthalpy at 298.15 K (kcal/mol): -1870.559148352
Atomization free energy at 298.15 K (kcal/mol): -1719.6426063431