Molecule SMILES: OC12CN(C1)CC2C#N
Rotational constants A, B, C (GHz): 2.70656, 1.62486, 1.26319
Dipole moment mu (Debye): 4.2359
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1006.8239
Zero-point vibrational energy (Hartree): 0.137983
Internal energy at 0 K (Hartree): -417.982732
Internal energy at 298.15 K (Hartree): -417.975245
Enthalpy at 298.15 K (Hartree): -417.974301
Free energy at 298.15 K (Hartree): -418.014512
Heat capacity at 298.15 K (cal/mol K): 29.582
Atomization energy at 0 K (kcal/mol): -1673.952421035
Atomization energy at 298.15 K (kcal/mol): -1684.363422854
Atomization enthalpy at 298.15 K (kcal/mol): -1693.846338862
Atomization free energy at 298.15 K (kcal/mol): -1557.394506812