Molecule SMILES: CC1NC2(CC12N)C#N
Rotational constants A, B, C (GHz): 2.86715, 1.29938, 1.07969
Dipole moment mu (Debye): 5.2515
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1164.8143
Zero-point vibrational energy (Hartree): 0.147965
Internal energy at 0 K (Hartree): -398.096148
Internal energy at 298.15 K (Hartree): -398.087294
Enthalpy at 298.15 K (Hartree): -398.08635
Free energy at 298.15 K (Hartree): -398.129322
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1732.8510432841
Atomization energy at 298.15 K (kcal/mol): -1743.292793044
Atomization enthalpy at 298.15 K (kcal/mol): -1753.368705057
Atomization free energy at 298.15 K (kcal/mol): -1610.430312474