Molecule SMILES: C#CC1(COC=N1)C#N
Rotational constants A, B, C (GHz): 2.22012, 1.67552, 1.22575
Dipole moment mu (Debye): 4.0668
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.286
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1012.2457
Zero-point vibrational energy (Hartree): 0.088685
Internal energy at 0 K (Hartree): -415.579868
Internal energy at 298.15 K (Hartree): -415.571889
Enthalpy at 298.15 K (Hartree): -415.570945
Free energy at 298.15 K (Hartree): -415.613175
Heat capacity at 298.15 K (cal/mol K): 28.498
Atomization energy at 0 K (kcal/mol): -1421.836875087
Atomization energy at 298.15 K (kcal/mol): -1428.384931502
Atomization enthalpy at 298.15 K (kcal/mol): -1435.49586349
Atomization free energy at 298.15 K (kcal/mol): -1332.979090651