Molecule SMILES: OC1COC(=NC1)C#C
Rotational constants A, B, C (GHz): 5.02237, 0.99534, 0.85551
Dipole moment mu (Debye): 2.4499
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1289.8329
Zero-point vibrational energy (Hartree): 0.123759
Internal energy at 0 K (Hartree): -437.854223
Internal energy at 298.15 K (Hartree): -437.84576
Enthalpy at 298.15 K (Hartree): -437.844816
Free energy at 298.15 K (Hartree): -437.887287
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1605.582805449
Atomization energy at 298.15 K (kcal/mol): -1614.49280574
Atomization enthalpy at 298.15 K (kcal/mol): -1623.382725743
Atomization free energy at 298.15 K (kcal/mol): -1496.568176915