Molecule SMILES: CC(CC(C)(C)O)C#N
Rotational constants A, B, C (GHz): 2.68203, 0.94117, 0.83633
Dipole moment mu (Debye): 5.025
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1487.9586
Zero-point vibrational energy (Hartree): 0.191012
Internal energy at 0 K (Hartree): -404.377823
Internal energy at 298.15 K (Hartree): -404.36677
Enthalpy at 298.15 K (Hartree): -404.365825
Free energy at 298.15 K (Hartree): -404.414191
Heat capacity at 298.15 K (cal/mol K): 40.516
Atomization energy at 0 K (kcal/mol): -2069.79451087
Atomization energy at 298.15 K (kcal/mol): -2082.4112068241
Atomization enthalpy at 298.15 K (kcal/mol): -2094.858475348
Atomization free energy at 298.15 K (kcal/mol): -1922.9963104281