Molecule SMILES: COC(C)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.0386, 1.28545, 1.1966
Dipole moment mu (Debye): 5.902
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1177.4884
Zero-point vibrational energy (Hartree): 0.133091
Internal energy at 0 K (Hartree): -418.022034
Internal energy at 298.15 K (Hartree): -418.011933
Enthalpy at 298.15 K (Hartree): -418.010989
Free energy at 298.15 K (Hartree): -418.057303
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1698.6147797531
Atomization energy at 298.15 K (kcal/mol): -1707.3854730461
Atomization enthalpy at 298.15 K (kcal/mol): -1716.868389054
Atomization free energy at 298.15 K (kcal/mol): -1584.246244431