Molecule SMILES: CC(C)COC(C)C#N
Rotational constants A, B, C (GHz): 3.26582, 0.70978, 0.68302
Dipole moment mu (Debye): 4.4856
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1779.8069
Zero-point vibrational energy (Hartree): 0.191082
Internal energy at 0 K (Hartree): -404.363629
Internal energy at 298.15 K (Hartree): -404.352518
Enthalpy at 298.15 K (Hartree): -404.351574
Free energy at 298.15 K (Hartree): -404.400969
Heat capacity at 298.15 K (cal/mol K): 39.143
Atomization energy at 0 K (kcal/mol): -2060.8876481241
Atomization energy at 298.15 K (kcal/mol): -2073.467948556
Atomization enthalpy at 298.15 K (kcal/mol): -2085.915844589
Atomization free energy at 298.15 K (kcal/mol): -1914.69938643