Molecule SMILES: CC(OC(C)(C)C)C#N
Rotational constants A, B, C (GHz): 2.34814, 1.14454, 0.94635
Dipole moment mu (Debye): 3.8594
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1374.7407
Zero-point vibrational energy (Hartree): 0.1901
Internal energy at 0 K (Hartree): -404.36973
Internal energy at 298.15 K (Hartree): -404.358699
Enthalpy at 298.15 K (Hartree): -404.357754
Free energy at 298.15 K (Hartree): -404.405691
Heat capacity at 298.15 K (cal/mol K): 40.428
Atomization energy at 0 K (kcal/mol): -2064.7160805331
Atomization energy at 298.15 K (kcal/mol): -2077.346581685
Atomization enthalpy at 298.15 K (kcal/mol): -2089.793850209
Atomization free energy at 298.15 K (kcal/mol): -1917.662483928