Molecule SMILES: OCC1CN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.39879, 1.41762, 1.07846
Dipole moment mu (Debye): 2.7366
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1133.493
Zero-point vibrational energy (Hartree): 0.136377
Internal energy at 0 K (Hartree): -417.958516
Internal energy at 298.15 K (Hartree): -417.950076
Enthalpy at 298.15 K (Hartree): -417.949132
Free energy at 298.15 K (Hartree): -417.991952
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1658.756663091
Atomization energy at 298.15 K (kcal/mol): -1668.5696488331
Atomization enthalpy at 298.15 K (kcal/mol): -1678.052564841
Atomization free energy at 298.15 K (kcal/mol): -1543.237903772