Molecule SMILES: OC1CC2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.2784, 1.87737, 1.26758
Dipole moment mu (Debye): 3.9066
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 987.8344
Zero-point vibrational energy (Hartree): 0.124711
Internal energy at 0 K (Hartree): -437.851268
Internal energy at 298.15 K (Hartree): -437.843581
Enthalpy at 298.15 K (Hartree): -437.842637
Free energy at 298.15 K (Hartree): -437.883713
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1603.7285163541
Atomization energy at 298.15 K (kcal/mol): -1613.125463629
Atomization enthalpy at 298.15 K (kcal/mol): -1622.0153836321
Atomization free energy at 298.15 K (kcal/mol): -1494.325459749