Molecule SMILES: C1COC(=N1)C#CC#N
Rotational constants A, B, C (GHz): 8.08515, 0.6743, 0.62729
Dipole moment mu (Debye): 5.4995
Isotropic polarizability alpha (Bohr^3): 83.47
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1651.942
Zero-point vibrational energy (Hartree): 0.090316
Internal energy at 0 K (Hartree): -415.602325
Internal energy at 298.15 K (Hartree): -415.594397
Enthalpy at 298.15 K (Hartree): -415.593453
Free energy at 298.15 K (Hartree): -415.636021
Heat capacity at 298.15 K (cal/mol K): 27.13
Atomization energy at 0 K (kcal/mol): -1435.9288447
Atomization energy at 298.15 K (kcal/mol): -1442.5089040741
Atomization enthalpy at 298.15 K (kcal/mol): -1449.619836062
Atomization free energy at 298.15 K (kcal/mol): -1347.3151612651