Molecule SMILES: CC1(N)C2CNC12C#N
Rotational constants A, B, C (GHz): 2.21984, 1.69505, 1.21175
Dipole moment mu (Debye): 4.378
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1077.7626
Zero-point vibrational energy (Hartree): 0.148187
Internal energy at 0 K (Hartree): -398.089144
Internal energy at 298.15 K (Hartree): -398.080387
Enthalpy at 298.15 K (Hartree): -398.079443
Free energy at 298.15 K (Hartree): -398.122025
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1728.455970248
Atomization energy at 298.15 K (kcal/mol): -1738.958588381
Atomization enthalpy at 298.15 K (kcal/mol): -1749.034500394
Atomization free energy at 298.15 K (kcal/mol): -1605.851379301