Molecule SMILES: OC1CN2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.63254, 1.65476, 1.2377
Dipole moment mu (Debye): 2.1567
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1013.8781
Zero-point vibrational energy (Hartree): 0.138372
Internal energy at 0 K (Hartree): -417.982367
Internal energy at 298.15 K (Hartree): -417.974922
Enthalpy at 298.15 K (Hartree): -417.973978
Free energy at 298.15 K (Hartree): -418.01415
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1673.7233802501
Atomization energy at 298.15 K (kcal/mol): -1684.160737447
Atomization enthalpy at 298.15 K (kcal/mol): -1693.643653455
Atomization free energy at 298.15 K (kcal/mol): -1557.167348554