Molecule SMILES: CC(C)(CCOC)C#N
Rotational constants A, B, C (GHz): 3.19599, 0.73858, 0.69872
Dipole moment mu (Debye): 4.7993
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1724.9349
Zero-point vibrational energy (Hartree): 0.191471
Internal energy at 0 K (Hartree): -404.359621
Internal energy at 298.15 K (Hartree): -404.34848
Enthalpy at 298.15 K (Hartree): -404.347536
Free energy at 298.15 K (Hartree): -404.396385
Heat capacity at 298.15 K (cal/mol K): 39.284
Atomization energy at 0 K (kcal/mol): -2058.3725920521
Atomization energy at 298.15 K (kcal/mol): -2070.9340672141
Atomization enthalpy at 298.15 K (kcal/mol): -2083.381963247
Atomization free energy at 298.15 K (kcal/mol): -1911.8228851741