Molecule SMILES: CC1=C(CN2CC12)C#N
Rotational constants A, B, C (GHz): 2.90629, 1.40989, 1.03516
Dipole moment mu (Debye): 3.9074
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1140.468
Zero-point vibrational energy (Hartree): 0.13702
Internal energy at 0 K (Hartree): -380.878525
Internal energy at 298.15 K (Hartree): -380.870505
Enthalpy at 298.15 K (Hartree): -380.869561
Free energy at 298.15 K (Hartree): -380.911089
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1745.2374434351
Atomization energy at 298.15 K (kcal/mol): -1755.314610466
Atomization enthalpy at 298.15 K (kcal/mol): -1764.797526474
Atomization free energy at 298.15 K (kcal/mol): -1629.42751994