Molecule SMILES: OC1C(CC11CN1)C#N
Rotational constants A, B, C (GHz): 3.35417, 1.11556, 0.93341
Dipole moment mu (Debye): 3.1844
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1235.9782
Zero-point vibrational energy (Hartree): 0.136229
Internal energy at 0 K (Hartree): -417.97901
Internal energy at 298.15 K (Hartree): -417.970559
Enthalpy at 298.15 K (Hartree): -417.969615
Free energy at 298.15 K (Hartree): -418.012238
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1671.6168325371
Atomization energy at 298.15 K (kcal/mol): -1681.42291568
Atomization enthalpy at 298.15 K (kcal/mol): -1690.905831688
Atomization free energy at 298.15 K (kcal/mol): -1555.9675513461