Molecule SMILES: CC12CCC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.56893, 1.50169, 1.20425
Dipole moment mu (Debye): 5.2586
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1100.5311
Zero-point vibrational energy (Hartree): 0.158983
Internal energy at 0 K (Hartree): -382.05251
Internal energy at 298.15 K (Hartree): -382.043337
Enthalpy at 298.15 K (Hartree): -382.042392
Free energy at 298.15 K (Hartree): -382.086044
Heat capacity at 298.15 K (cal/mol K): 34.625
Atomization energy at 0 K (kcal/mol): -1854.071976886
Atomization energy at 298.15 K (kcal/mol): -1865.2027315281
Atomization enthalpy at 298.15 K (kcal/mol): -1875.871012037
Atomization free energy at 298.15 K (kcal/mol): -1725.4997753491