Molecule SMILES: CC1OC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.67007, 1.9606, 1.31178
Dipole moment mu (Debye): 4.2483
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 922.3413
Zero-point vibrational energy (Hartree): 0.09246
Internal energy at 0 K (Hartree): -361.414248
Internal energy at 298.15 K (Hartree): -361.406175
Enthalpy at 298.15 K (Hartree): -361.405231
Free energy at 298.15 K (Hartree): -361.446579
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1370.361056799
Atomization energy at 298.15 K (kcal/mol): -1376.850127368
Atomization enthalpy at 298.15 K (kcal/mol): -1383.961686865
Atomization free energy at 298.15 K (kcal/mol): -1283.640568017