Molecule SMILES: C1CC(OC1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.17776, 1.60859, 1.20316
Dipole moment mu (Debye): 5.5677
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.3031
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1059.2015
Zero-point vibrational energy (Hartree): 0.113023
Internal energy at 0 K (Hartree): -416.824931
Internal energy at 298.15 K (Hartree): -416.816712
Enthalpy at 298.15 K (Hartree): -416.815768
Free energy at 298.15 K (Hartree): -416.858417
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1575.27349324
Atomization energy at 298.15 K (kcal/mol): -1583.4480529831
Atomization enthalpy at 298.15 K (kcal/mol): -1591.744976981
Atomization free energy at 298.15 K (kcal/mol): -1473.157071143