Molecule SMILES: C#CC1CN=C(O1)C#N
Rotational constants A, B, C (GHz): 3.98067, 1.05475, 0.90893
Dipole moment mu (Debye): 4.8864
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1216.8502
Zero-point vibrational energy (Hartree): 0.08882
Internal energy at 0 K (Hartree): -415.585472
Internal energy at 298.15 K (Hartree): -415.577538
Enthalpy at 298.15 K (Hartree): -415.576594
Free energy at 298.15 K (Hartree): -415.61889
Heat capacity at 298.15 K (cal/mol K): 28.227
Atomization energy at 0 K (kcal/mol): -1425.353435523
Atomization energy at 298.15 K (kcal/mol): -1431.9297298431
Atomization enthalpy at 298.15 K (kcal/mol): -1439.0406618311
Atomization free energy at 298.15 K (kcal/mol): -1336.5653045861