Molecule SMILES: OC1CC2OC2(C1)C#N
Rotational constants A, B, C (GHz): 3.71718, 1.19816, 1.09622
Dipole moment mu (Debye): 5.3716
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1109.4198
Zero-point vibrational energy (Hartree): 0.124316
Internal energy at 0 K (Hartree): -437.885567
Internal energy at 298.15 K (Hartree): -437.877631
Enthalpy at 298.15 K (Hartree): -437.876687
Free energy at 298.15 K (Hartree): -437.91802
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1625.2514475451
Atomization energy at 298.15 K (kcal/mol): -1634.4921450791
Atomization enthalpy at 298.15 K (kcal/mol): -1643.382065082
Atomization free energy at 298.15 K (kcal/mol): -1515.853411012