Molecule SMILES: CC(C)COCCC#N
Rotational constants A, B, C (GHz): 5.88512, 0.5169, 0.49167
Dipole moment mu (Debye): 3.9433
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 2230.0411
Zero-point vibrational energy (Hartree): 0.191806
Internal energy at 0 K (Hartree): -404.367912
Internal energy at 298.15 K (Hartree): -404.356864
Enthalpy at 298.15 K (Hartree): -404.35592
Free energy at 298.15 K (Hartree): -404.405393
Heat capacity at 298.15 K (cal/mol K): 38.301
Atomization energy at 0 K (kcal/mol): -2063.5752691711
Atomization energy at 298.15 K (kcal/mol): -2076.19510267
Atomization enthalpy at 298.15 K (kcal/mol): -2088.642998703
Atomization free energy at 298.15 K (kcal/mol): -1917.475486246