Molecule SMILES: CC1(CC#N)OC1C#N
Rotational constants A, B, C (GHz): 5.04256, 0.8722, 0.82483
Dipole moment mu (Debye): 3.2718
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.3138
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1337.144
Zero-point vibrational energy (Hartree): 0.110589
Internal energy at 0 K (Hartree): -416.813972
Internal energy at 298.15 K (Hartree): -416.804954
Enthalpy at 298.15 K (Hartree): -416.804009
Free energy at 298.15 K (Hartree): -416.848273
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1568.396622109
Atomization energy at 298.15 K (kcal/mol): -1576.0698021611
Atomization enthalpy at 298.15 K (kcal/mol): -1584.3660986501
Atomization free energy at 298.15 K (kcal/mol): -1466.7916198471