Molecule SMILES: CC1CC2CNC12C#N
Rotational constants A, B, C (GHz): 2.12986, 1.66144, 1.25319
Dipole moment mu (Debye): 3.4169
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1094.2777
Zero-point vibrational energy (Hartree): 0.160497
Internal energy at 0 K (Hartree): -382.052328
Internal energy at 298.15 K (Hartree): -382.04396
Enthalpy at 298.15 K (Hartree): -382.043015
Free energy at 298.15 K (Hartree): -382.085168
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1853.957770248
Atomization energy at 298.15 K (kcal/mol): -1865.5936696351
Atomization enthalpy at 298.15 K (kcal/mol): -1876.261950144
Atomization free energy at 298.15 K (kcal/mol): -1724.9500774651