Molecule SMILES: OC1(CC2OC2C1)C#N
Rotational constants A, B, C (GHz): 3.54912, 1.24526, 1.22364
Dipole moment mu (Debye): 2.676
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1049.5534
Zero-point vibrational energy (Hartree): 0.124107
Internal energy at 0 K (Hartree): -437.883974
Internal energy at 298.15 K (Hartree): -437.876102
Enthalpy at 298.15 K (Hartree): -437.875158
Free energy at 298.15 K (Hartree): -437.916256
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1624.2518257081
Atomization energy at 298.15 K (kcal/mol): -1633.5326838181
Atomization enthalpy at 298.15 K (kcal/mol): -1642.422603821
Atomization free energy at 298.15 K (kcal/mol): -1514.746485136