Molecule SMILES: C#CC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.93677, 0.99227, 0.8934
Dipole moment mu (Debye): 4.4069
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1241.2325
Zero-point vibrational energy (Hartree): 0.099794
Internal energy at 0 K (Hartree): -399.5145
Internal energy at 298.15 K (Hartree): -399.506409
Enthalpy at 298.15 K (Hartree): -399.505465
Free energy at 298.15 K (Hartree): -399.547967
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1529.4220381191
Atomization energy at 298.15 K (kcal/mol): -1536.7889937791
Atomization enthalpy at 298.15 K (kcal/mol): -1544.492921772
Atomization free energy at 298.15 K (kcal/mol): -1434.2872811561