Molecule SMILES: CC#CC1OCC1C#N
Rotational constants A, B, C (GHz): 2.2252, 1.22248, 0.86313
Dipole moment mu (Debye): 2.0336
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1343.0557
Zero-point vibrational energy (Hartree): 0.122832
Internal energy at 0 K (Hartree): -400.71263
Internal energy at 298.15 K (Hartree): -400.703229
Enthalpy at 298.15 K (Hartree): -400.702285
Free energy at 298.15 K (Hartree): -400.749005
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1653.4077763751
Atomization energy at 298.15 K (kcal/mol): -1661.7298007331
Atomization enthalpy at 298.15 K (kcal/mol): -1670.619720736
Atomization free energy at 298.15 K (kcal/mol): -1546.726853812