Molecule SMILES: C1COC(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.17317, 1.71528, 1.23423
Dipole moment mu (Debye): 5.6875
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.3219
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1009.8402
Zero-point vibrational energy (Hartree): 0.088676
Internal energy at 0 K (Hartree): -452.74002
Internal energy at 298.15 K (Hartree): -452.732009
Enthalpy at 298.15 K (Hartree): -452.731065
Free energy at 298.15 K (Hartree): -452.773652
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1385.6578436921
Atomization energy at 298.15 K (kcal/mol): -1392.18519231
Atomization enthalpy at 298.15 K (kcal/mol): -1399.296124298
Atomization free energy at 298.15 K (kcal/mol): -1296.747976009