Molecule SMILES: COC1CC2OC12C#N
Rotational constants A, B, C (GHz): 2.11533, 1.66618, 1.09814
Dipole moment mu (Debye): 3.4717
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1108.6341
Zero-point vibrational energy (Hartree): 0.122733
Internal energy at 0 K (Hartree): -437.840801
Internal energy at 298.15 K (Hartree): -437.832322
Enthalpy at 298.15 K (Hartree): -437.831377
Free energy at 298.15 K (Hartree): -437.874416
Heat capacity at 298.15 K (cal/mol K): 30.442
Atomization energy at 0 K (kcal/mol): -1597.1603796511
Atomization energy at 298.15 K (kcal/mol): -1606.0603397981
Atomization enthalpy at 298.15 K (kcal/mol): -1614.949632292
Atomization free energy at 298.15 K (kcal/mol): -1488.4915085761