Molecule SMILES: OC1CC2COC12C#N
Rotational constants A, B, C (GHz): 2.29267, 1.62159, 1.30355
Dipole moment mu (Debye): 3.4084
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1022.1631
Zero-point vibrational energy (Hartree): 0.124026
Internal energy at 0 K (Hartree): -437.853259
Internal energy at 298.15 K (Hartree): -437.84512
Enthalpy at 298.15 K (Hartree): -437.844175
Free energy at 298.15 K (Hartree): -437.887023
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1604.9778867731
Atomization energy at 298.15 K (kcal/mol): -1614.0911999801
Atomization enthalpy at 298.15 K (kcal/mol): -1622.980492474
Atomization free energy at 298.15 K (kcal/mol): -1496.4025145391