Molecule SMILES: COC1C2OC(C#N)C12
Rotational constants A, B, C (GHz): 2.35219, 1.65045, 1.22652
Dipole moment mu (Debye): 4.8959
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1044.0188
Zero-point vibrational energy (Hartree): 0.123165
Internal energy at 0 K (Hartree): -437.825585
Internal energy at 298.15 K (Hartree): -437.817269
Enthalpy at 298.15 K (Hartree): -437.816325
Free energy at 298.15 K (Hartree): -437.859003
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1587.6122027071
Atomization energy at 298.15 K (kcal/mol): -1596.6144468211
Atomization enthalpy at 298.15 K (kcal/mol): -1605.504366824
Atomization free energy at 298.15 K (kcal/mol): -1478.819712359