Molecule SMILES: OC1CCOCC1C#N
Rotational constants A, B, C (GHz): 2.10489, 1.64879, 1.20187
Dipole moment mu (Debye): 3.5264
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1082.066
Zero-point vibrational energy (Hartree): 0.149202
Internal energy at 0 K (Hartree): -439.105183
Internal energy at 298.15 K (Hartree): -439.096933
Enthalpy at 298.15 K (Hartree): -439.095989
Free energy at 298.15 K (Hartree): -439.137933
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1762.7198441751
Atomization energy at 298.15 K (kcal/mol): -1773.540609371
Atomization enthalpy at 298.15 K (kcal/mol): -1783.616521384
Atomization free energy at 298.15 K (kcal/mol): -1640.137216043