Molecule SMILES: CC1(CC(O1)C#N)C#N
Rotational constants A, B, C (GHz): 2.78629, 1.25227, 1.00105
Dipole moment mu (Debye): 6.1356
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.3098
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1171.9072
Zero-point vibrational energy (Hartree): 0.111436
Internal energy at 0 K (Hartree): -416.81095
Internal energy at 298.15 K (Hartree): -416.802328
Enthalpy at 298.15 K (Hartree): -416.801384
Free energy at 298.15 K (Hartree): -416.844925
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1566.5002899111
Atomization energy at 298.15 K (kcal/mol): -1574.421963527
Atomization enthalpy at 298.15 K (kcal/mol): -1582.718887525
Atomization free energy at 298.15 K (kcal/mol): -1464.690719715