Molecule SMILES: CCOC(C)(CC)C#N
Rotational constants A, B, C (GHz): 1.85521, 1.17586, 1.06973
Dipole moment mu (Debye): 3.2346
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1373.0938
Zero-point vibrational energy (Hartree): 0.190858
Internal energy at 0 K (Hartree): -404.369211
Internal energy at 298.15 K (Hartree): -404.358045
Enthalpy at 298.15 K (Hartree): -404.357101
Free energy at 298.15 K (Hartree): -404.405552
Heat capacity at 298.15 K (cal/mol K): 39.789
Atomization energy at 0 K (kcal/mol): -2064.3904033621
Atomization energy at 298.15 K (kcal/mol): -2076.936190799
Atomization enthalpy at 298.15 K (kcal/mol): -2089.384086832
Atomization free energy at 298.15 K (kcal/mol): -1917.575260177