Molecule SMILES: OCC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 2.73391, 1.30246, 1.04344
Dipole moment mu (Debye): 4.5019
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1155.3429
Zero-point vibrational energy (Hartree): 0.13636
Internal energy at 0 K (Hartree): -417.927901
Internal energy at 298.15 K (Hartree): -417.919617
Enthalpy at 298.15 K (Hartree): -417.918673
Free energy at 298.15 K (Hartree): -417.961169
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1639.5454750561
Atomization energy at 298.15 K (kcal/mol): -1649.456352202
Atomization enthalpy at 298.15 K (kcal/mol): -1658.93926821
Atomization free energy at 298.15 K (kcal/mol): -1523.921294225